751

Index

a alkali halide crystals 487 ´ A2BB O6 double perovskites alkali hydride, cubic lattice parameters 485 – B-site cation order patterns 229 alkali hydrides 487, 488 ab initio calculations 6, 111, 272 alkali-metal based 1/1 Bergman phases 47 ab initio methods 297 alkali metal antimonides 3+ 3+ 2 A B O 3 compounds – photoemissivity of 457 – classification of 226 alkali metal halide layers 581

ABX3 perovskite alkali metal hydrides 484 – cubic crystal structure of 224 alkali metals 3, 139, 140, 141, 525 – schematic drawing of 225 alkali metal suboxides 140, 147, 149, acid–base reactions 62, 674 150, 157 acoustic phonons (overdamping) 656 alkaline earth hydride crystal structures actinide hydrides 500 486 activation energies 494, 496, 514, 601 alkaline earth hydrides 479, 485, 486, 487, 488, adiabatic temperature 400 493

AeH2 cotunnite structure 486 alkaline earth ions 486 AeHx polyhedra 486 alkaline earth metal containing Ae–H coordination 486 compounds 317

AE2[ZnN2] alkaline earth metal halides 257 – crystal structures of 291 alkaline earth metal-rich systems 291 Ag–Ag interactions 43 alkaline earth metal nitrides, of transition

AgPb18SbTe20 456 metals 326 AgTaN2 293 alkaline earth metal nitridocuprates 292 A- and B-site cation alkaline earth metal nitridometalates 300 – ferrimagnetic spin structure of 237 alkaline earth metals 140, 158, 443, 477, 525, A- and B-site cation-ordered perovskite 535, 537 – crystal structure of 236 – subnitrides of 150

A-type-La2O3 structure 262 alkaline earth subnitrides 157 A-site cation ordered perovskite alkali silicate 122 – crystal structure of 234 allotropes 436 A-site deficient perovskites 206 – of Ge 529 A-site lanthanide ions 227 Al-Mn-Fe-Si system 83

AlB2-structure type 444 Al-Mn-Si system 83 AlB2-type borides 441 Al–Cu network Al13(Co,Ni)4 structure 77 Al–O–P linkages 117 Al-Cu-Fe-Si system 83 Al-Pd-Mn-Si system 83

Al-Fe-Si system 83 α-Mg3Sb2 alkali borate glasses 122 – crystal structure of 457

– Mayenite with 505 α-NaFeO2- type structure 325, 574

Handbook of Solid State Chemistry, First Edition. Edited by Richard Dronskowski, Shinichi Kikkawa, and Andreas Stein.  2017 Wiley-VCH Verlag GmbH & Co. KGaA. Published 2017 by Wiley-VCH Verlag GmbH & Co. KGaA. 752 Index

α-PbO2 structure 269 – correlations 633 AlPO4 segregation scenario 117 – coupling 716 Al-Re-Si system 83 – hexagonal spin cluster 629 Al-Rh-Si system 83 – interaction 414, 513 aluminum 440, 479 antiferromagnetic order 269, 628, 708 aluminum-cobalt system 76 antiferromagnetic spin clusters 628

ambient temperature VO2 structure 183 antiferromagnetic state 39, 501 ambipolar conductivity 685 antiferromagnetic transition temperature 502 amine intercalation 589 antiferromagnetic triangle 619 ammonia catalysis 505 antiferromagnetic V-O-V superexchange ammonium Rochelle salt 653 interaction 512 ammonolysis 370 antiferromagnetism 231 – preparation of 371 antiferromagnets 619 – reactions 255, 371 anti-Frenkel disorder 678

amorphous–crystalline transition 742 anti-2H-BaNiO3 274 amorphous phase-change materials (PCMs) antimonides 456, 471 – characterestics 740 – semiconductance of 465 – microscopic complexity 741 – for thermoelectric energy conversion 471

amorphous phases 740 antimony telluride (Sb2Te3) 737 – experimental probes 742 antimony, toxicity of 472 – first-principles simulations 742 antiperovskite 243, 503 AMRO. See angular magnetoresistance antipolar structure 651 oscillation (AMRO) antiprisms 460 angular dependence 610 aperiodic crystals 73 angular magnetoresistance oscillation 2/1 approximant structure 84 (AMRO) 610 aqueous chemistry 672

angular momentum 4 aristotype Li4SrN2 294 anionic conduction 364 arrangement of truncated icosahedra in the 1/1 anionic formal charge 361 Tsai-type approximant 88 anionic lattice 362 Arrhenius law 675 anionic p-phenylene derivative arsenides 456 – chemical formula of 547 arsenopyrite 463 anionic poly(p-phenylene) derivative 546 artificial ion conductors 687 anionic tetrahedral networks artificial synapses 746 – dimensionalities of 317 atom, composition 643 anion vacancy orde 233 atomic hydrogen 478, 479 anisotropic magnetic properties 447 atomic orbital (AO) 2, 3, 5, anisotropic magnetothermal properties, of 6, 7, 52

HoAlO3 single crystals 631 atomic positions and symmetry information for anisotropy 571, 630 the CCP lattice 165 anomalous Hall conductivity atomic positions and symmetry information for – scaling 608 the HCP lattice 166 antibonding (destabilizing) cation–anion atomic radii ratio 525 interactions 744 atomic size effects 57 antibonding interactions 41 atomistic simulation 741 antibonding orbitals 20, 62 Au–Sn and K–Sn COHP curves 16

antibonding peak 37 Au2O3, structure 178 antibonding states 37 aurivillius compounds 634

antiferroelectric PbZrO3 aurivillius-type structure 657 + – displacement pattern of Pb2 ions 652 aurivillius series members, structures 576 antiferromagnet 412, 415, 619 avalanche effect 681 antiferromagnetic average magnetic moment per Fe ion 415 – arrangement 598 avian magnetic compass 722 Index 753 avian magnetoreception 722 Bergman 1/1 quasi-crystalline

A2X3 bixbyite approximants 45 – structures of 366 Berthollet’sches Knallsilber 272

AX2 fluorite β-Mn nitrides – structures of 366 – Al2Mo3C type 280 azide-ligand 715 β-Mn structure 76 – end-on bridge 715 β-rhombohedral boron 435 – end-to-end bridge 715 – crystal structure 436 azide (N3 ) ligand 715 – type borides 449 azido bridge 715 β-Zn4Sb3 – crystal structure of 464 b B-site cation

Ba3AlO4H crystal structure 504 – crystal structure B-site cation in perovskite BaAl4 type structure 535 of 233, 238 Ba14(Ca,Sr)N6 clusters 153 B-site cation orders 230 back reaction rate 683 B-site-deficient perovskites 207

Ba16[CuN]8[Cu2N3][Cu3N4] 297 B-sublattice of spinel structure 627 baddeleyite (P21/c) unit cell for ZrO2 and B-sublattice structure (pyrochlore lattice) 627 HfO2 188 Bifidobacteria breve 721 Ba3[FeN3] 301 bifunctional molecular magnets 720 BaGa2Sb2 467 bimetallic/alloy catalysts 551 – crystal structure of 467 bimolecular rate law 682 Ba2+ ions 180 binary antimonides 456–464

Ba14LiN6 cluster 153 – early transition metal antimonides 459 ball milling 385 – late transition metal antimonides 462

Ba4[Mn3N6] 320 – main group antimonides 457 Ba6Mn20N21.5d 307 binary borides Ba5Na12 polyhedra 156 – group elements 437 Ba16[NbN4]3[Nb2N7] 319 – lanthanides 437 band ferromagnetism 705 – main group metals 436 bandgap 8, 16, 546, 744 binary hydrogen compounds 497 band insulators 426 binary intermetallic phases 56

Ba2[Ni3N2] 298 binary IV–VI compounds – crystal structure of 298 – structure map 743

Ba2[Ni2(Ni1xLix)N2] 298 binary model glasses, medium-range order Ba8[NiN]6N effects in 118 – crystal structure 297 – cation next-nearest neighbor environments barium cations 504 and spatial distributions 118 barium hydride 493 – ring-size distributions and “super-structural bar magnets 721 units 124 Barret formula 657 binary nitrides

Ba8Sb4OH2 crystal structures 505 – chemical bonding 252 BaTiO3 644, 649 – crystal structures 264, 268 – temperature dependent polarization – enthalpies of 259 directions 649 – idealized crystal structures 263 4+ BaTi O2.4N0.4 structure 511 binary phase diagrams 24 Bärnighausen formalism 533 binary P2O5–GeO2 glass system 115 B-O-Al linkages 118 binary system B2O3–SiO2 114 B-O(1) sublattice consists of corner sharing binary TaN 285 B-O(1) octahedra 194 binary TMO with ideal rutile structure 182 bcc Jones zone 30 binary TM oxides bcc solid solution 267 – MO, with NaCl structure 170 Bergman-type clusters 81 binary transition metal nitrides 251 754 Index

binary transition metals 252, 464 boron-rich metal borides 436 – nitrides, synthesis of 251, 252, 258, 260 boron-rich solids 446

binary Zn3N2 272 boron–oxygen compounds 438 biogenic magnetism 720–723 boron nitride 443 – magnetotactic bacteria 721 boron oxide 113, 439 biogenic magnetite 722 bottom of conducting band (BCB) 546 biomineralization 721 Bragg reflections 633 bioplatforms 721 Bravais lattice 30, 32

Bi95Sb5 458 bridging ligands 704 Bi2SiO5 657 bridging oxygen atoms 544 – ferrielectric-like arrangement of dipole Bridgman methods 256 moments 657 Brillouin zone 656

– vs. Bi2WO6 657 brittleness 500 bismuth Aurivillius phases 244 brookite (TiO2) showing channels 186 bismuthides 456 Brønsted acid–base picture 671

Bi2Te3 Brønsted acids 577, 587 – superlattices of 456 Brønsted concept 668

Bi4Ti3O12 structure 574 Brønsted-type basic sites 549 Bi2WO6 657 Brønsted level 671 bixbyites 190, 365 Brouwer approximation 673 ´ Bloch states 609 brownmillerite, A2BB O5, structure 209 boat-like conformation 445 brownmillerite-type A2B2O5 body-centered tetragonal structure 38 – crystal structure of 239 Bohr magneton 597 brownmillerites 207 Boltzmann conditions 673 – structure 210 Boltzmann constant 661 – type 239 Boltzmann equations 596, 598 brucite 584 Boltzmann statistics 672 – distortion of 542 bond angle distribution 112 – structure of 542 bond angles 27 B/Si ratio 116 bond valence sums (BVS) 488 bulk defects 686 borate glasses 95, 120 bulk sensors 715 boric acid 438 Butler–Volmer equation 685 boride – synthesis 439 c

boride crystals 440 Ca7Ag2.72N4 330 boride materials 439 Ca@Ag18 polyhedra borides 435, 442 – chemical pressure 59 – icosahedra 448 CaAgSb 466 – synthesis 439 – crystal structures of 466

–– nanomaterials 440 Ca3AlSb3 468 –– powder preparation 439 – crystal structures of 468

–– single-crystal growth 439 Ca5Al2Sb6 Born-Mayer potentials 146 – crystal structures of 470

boron 435 Ca14AlSb11 470 – allotropes 435 CaAl2Si2 466 – atom arrangement, in metallic borides 438 Ca2AuN 330 – icosahedron atom 436 Ca2B2C2 17 – structural arrangement of atoms 441 Ca4[Cr2N6] boron halides 439 – edge-sharing double tetrahedra 319

boron hydrides 479 Ca6[Cr2N6]H 304 boron-rich borides 449 CaCu5-type phase SrAg5 26 boron-rich materials 438 CaCu5-type structure 283 Index 755

CaCu5 structure 59 CCP lattice 165 Cadmium 86 Cd58Ce13 and Zn58+δHo13, complex modulated CaF2 fluorite structure 187 behavior 89 CaIn2 type structure 526 Cd-doping 684 calcination 369, 551 CdSe and ZnS, mechanically induced self- calcinationreduction process 551 propagating reactions 399

Ca2[Li(Fe1xLix)N2] 293 CdTiO3 656 Ca2[(Li1yCuy)(Cu1xLix)N2] 293 Ce6Cr20xN22 306 Ca(Li[Mn1xLixN])2 cellulose acetate (CA) 558 – crystal structures of 295 Ce2[MnN3] Ca9Mn4Bi9 468 – crystal structure 322 Ca3[MnN3] cesium 140, 141, 143 – structural relationship 302 – atom 149

Ca12[Mn19N23] – suboxides 148 – crystal structures 307 cetyltrimethylammonium bromide

Ca[MnN]
Li2[MnN] 295 (CTAB) 712 cancer phototherapy 713 chalcogenide compounds 528 cancer therapy 710 chalcogenides 13, 383 Ca–Ag phase diagram 59 chalcogens 383 Ca–Ag system 59 charge compensation 711

(Ca3N)2[MN3] charge density wave 417 – isolated trigonal-planar nitridometalate charge disproportionation anions 301 – schematic drawings of 235 capping agent 712 charge-transfer material carbon-containing nanocomposites 462 – purely organic fullerene-based 706 carbon-like frameworks of boron atoms, in charge-transfer organic complexes 703 borides 449 chemical bonding 532 carbon nanorings (CNRs) 548, 556 chemical diffusion 684 carbon nanotubes 462 – coefficient 685, 689 carbothermal reaction 365 chemical hydrides 477 carlsbergite 267 chemical-bonding 737 catalytic sites 548 chemical kinetics 668

CaTiO3 656 chemically ordered region 660 – structure parameters of 227 chemical potential of Ag 672 cation clustering 120 chemical pressure 58, 225 cation coordination polyhedra, for 8a site in chemical reaction 693 bixbyite 190 chemical reactions, simple 685 cation defects 677 chemical shielding 532 cationic conductors 687 chemical shift anisotropy (CSA) 532 cation ion radii 166 chemical transport process 689 cation next-nearest environments and chemical vapor deposition (CVD) 253 spatial distributions studied by dipolar chemotaxis 721 NMR 120 chimie douce-type process 371 cation ordering 739 chiral organic fluids 427 cation vacancies 744 chiral proline 430

Ca2[VN3] chocolate-brown Hg3N2 272 – one-dimensional chains 320 chromium-containing steels

Ca5[VN4]N – steel-hardening process 267 – crystal structures of 318 chromium ions 167

CaWO4 chromium oxides 167 – Ca- and W-based polyhedra in citrate complexation 369 –– scheelite arrangement of 367 classical magnetoresistance 595 – luminescent properties of 369 classical spin liquid 622 756 Index

clathrates 529 connectivity distribution of the bridging oxygen

– type I and type II crystal structure, cut atoms in (Na2O)0.33((Te2O4)x(P2O5)1–x)0.67 out 528 glasses derived from NMR data and ClayFF force field 544 comparison with 129 close packing (CP) 163 consecutive shells of the Bergman cluster in the clustering behavior 124 icosahedral 1/1 approximant 82 clusters in primitive Mackay 1/1 continuous random network model 93 approximant 85 contour plots of magnetic neutron scattering

cobalt-rich disordered phase FeCo3N intensity 628 orders 275 cooling 406 cobalt(II) hexacyanoferrate(III) 713 cooperative paramagnet 620 cobaltocene-doped derivative 706 cooperative paramagnetism 622 cobalt oxyhydrides 507 coordination number (CN) 166

Co23B6 crystal structure 442 coordination polyhedron of the A-site in CO2 effect on the defect chemistry in pyrochlore 192 hydroxides 680 coordination sphere of boron atoms 441 coercive field 647 coordinatively unsaturated ZnAl-LDH Co(II)Cu(II)-based ferrimagnetic chains nanosheets 550 710 copper 440 coloring problem 17 copper chalcogenides, synthesis of colossal magnetoresistance (CMJ) 595, 604 – by ball milling 385

columbite structure of CoNb2O6 184 copper dianion 708 compass magnetoreceptor 722 copper dianion precursors 708 8 5 complex anions [Fe2N4] , 1D [Fe2N3] 303 copper halides-based oxide 588 Complex Layered Oxides, structural copper hexacyanoferrate (CuHCF) 723

diversity 571 copper-red crystals Rb9O2 141 compositional complexity 571 copper metal 385 compositional gradient 397 corrosion 692 composition dependence 414 CORSee chemically ordered region 660 23 compound (Au12Sn9) clusters 15 corundum or Al2O3 177 computational models 545 – binary oxides 178 computed tomography (CT) 562 – ilmentite and other ordered corundum-like

Co4N crystallizes 271 structures 180 – in perovskite structure 271 – structure 177

conduction band 668 CoSb3 conduction electrons 598, 610 – thermoelectric properties of 463 conductivities 478, 492, 493, 506, 514, 528, 680, Coulomb bonding 668 684, 693 Coulomb forces 668 – isotherm for single crystalline and Coulombic interactions 544 mesoscopic nanocrystalline 689 Coulomb interaction 681 connectivities Coulomb repulsion 148, 605 – cation distributions, in glasses with multiple counterintuitive orbital mixing 6 network formers 129 coupling of ionic excitation and electronic – and cation distributions, in glasses with excitation 671 multiple network formers 126, 127 covalent bond 477, 478 connectivity distribution of the bridging oxygen covalent bonding 384

atoms in (K2O)0.33((B2O3)x(P2O5)1x)0.67 covalent network glasses 93 glasses derived from NMR data and covalent network glasses, medium range order comparison with 128 in 109 connectivity distribution of the bridging oxygen – glassy silica and the binary system

atoms in (Na2O)0.33((Ge2O4)x(P2O5)1x)0.67 109 glasses derived from NMR data and – network connectivity in 113 comparison with 128 – ring size distributions 112 Index 757 covalent nitrides 331 crystal symmetry 643 covalent oxide glasses 96 CsCl-type high-pressure modification 261 Coxeter-Boerdijk helices 76 CsCl structures 17, 64

CrB4 structure 450 Cs/O ratio 141 CrGa4 CsTi2NbO7 structure 585 – 18-electron configurations 52 CTAB. See cetyltrimethylammonium bromide

CrGa4’s stoichiometry 53 Cu2AlMn-type 306 Cr3GaN – metal substructure 308 – electronic structures 278 CuAl2 type structure 535 CrGa4 structure 51 cube-octahedra 446 crocon cubic Al2Mo3C structure type 279 – P–E loops 662 cubic Ca19Ag8N7 329 croconic acid 662 cubic crystal structures 33 crocon polarization switching cubic Cu3N with ReO3-type structure 277 – structural change before and after 662 cubic η-carbide Fe3W3C structure 280 cross-layer magnetoresistance 602 cubic face-centered lattice 362 cross-linking density 361 cubic γ(-Fe4N 270 cross-plane transfer energy 610 – structure 273

Cr3Se4, magnetic structure of 412 cubic high-temperature phase γ-Mo2N 267 crucible materials 254 cubic perovskite cryocooling 713, 717 – Cartesian axes of 224 cryogenic temperatures 717 cubic (Pm-3m) perovskite structure 197 cryptochromes (CRY) 722 cubic SrTiO3 crystal – crystal structures of 226 – orbitals 7, 8, 49 Cu ions 397

– piezoelectric deformation 650 Cu1xAl2 crystal structure 533 – properties 643 Cu–Al system 535 – structures 27, 362, 483, 681 Cu–Cd and Au–Cd binary phase diagrams 33 –– and compositions 498 Cu–Se system, partial phase diagram of 395

–– La2Ni2O5 240 Cu–Ti –– TMO, representation of 169 – binary phase diagrams 65 crystal chemistry 478 Cu–Zn system 523 – TMO 163 Cu NMR signals 535

–– close packing and hole filling Cu3PdN 277 163 Curie constant 413, 647 crystalline Ge–Sb–Te phases 737 Curie–Weiss behavior 300, 627 – metastable 737, 739 – magnetic susceptibility 300 – stable 737 Curie–Weiss law 6, 647 –– quasibinary phases 739 Curie–Weiss temperature 622, crystalline-electric field (CEF) 631 627, 658 crystallinity 385 Curie temperatures 276, 283, 600, crystallization 440 609, 654 crystallized thiophene nanowire 720 Cu3Se2 by making α-CuSe and α-Cu2Se, Crystallographic Information File 163 formation of 394 crystal orbital Hamilton populations Cu15Si4 31 (COHP) 1, 7, 9, 11 CuTi structures 17, 65 – analysis 10, 15 cyano bridge 712

– curves 10 cyanogen, (CN)2 331 – data 16 cyano-nitrido-metalates 255 crystal orbital overlap population (COOP) 1, 7, cyanometallates 714 9, 10 cyclotron frequency 596 – analysis 11, 13, 15 cyclotron motion 610 – Hoffmann and Zheng’s application 12 Czochralski (Cz) technique 631 758 Index

d diatomic covalent bond 3 data processing 735 diborides 442, 443 data storage 735 dielectrics 643 – applications 735 – classification 643 – density 718 – constants, effect of oxygen isotope Debye frequency 661 exchange 658 Debye–Waller factors 30 – materials, classification 644 Debye temperature 659 – properties 232 Debye wave vector 659 diffraction 73 decagonal approximants 76 – techniques 533 defect chemical treatment, shown for an oxide diffuse scattering pattern 632, 633 with dominant anti-Frenkel-disorder in diffusion barriers 251 oxygen sublattice 676 diffusion coefficient 545, 683 defect chemical variations dilute magnetic semiconductor (DMS) 595, – within homogeneity range of oxide 677 608, 609 – in homogeneity ranges of, PbO and 678 3+1 dimensional direct space 74 defect chemistry 665, 667, 668, 671, 675 Dion–Jacobson phases 243, 579 – at boundaries and heterogeneous – crystal structures of 244 electrolytes 686 Dion–Jacobson series members, structures defect concentration, as function of of 578 temperature 682 dipolar second moments in sodium defect fluorite-type ultraphosphate glasses 125 – structures of 364 dipolar second moment values, measured via defect fluorites spin echo decay method 121 – vacancies, role of 378 dipole glass 660 defect-fluorite solid solutions dipole interaction 660 – R–Ta–O–N system 376 dipole magnets 721 – R–W–O–N system 373 dipole–dipole interactions 114, 120 degeneracy 619 Dirac cone 611 degree of anisotropy 488 disproportionation, between light Li and heavy de Haas–van Alphen effect 610 Ag sites 42 dehydration–rehydration process 710 DMS. See dilute magnetic semiconductor

Delafossite-type nitrides CuNbN2 293, 328 (DMS) deltahedra 446 3d4–3d7 coordination 714 δ-MoN, hexagonal modifications 267 dodecaborides, icosahedra 448 δ-NbN in nitrogen atmosphere 265 dodecagonal approximants 80 dendrites 722 donor/acceptor impurities 609 density functional theory (DFT) 4, 105, 543, dopant anions 557 544, 742 doping effect 223, 493, 638, 680, 692, 705 – calculations 15, 26 double-exchange ferromagnetic phase 606 – calibrated Hückel model 63 double-exchange interaction 602, 603 – calibrated simple Hückel DOS 8 double-exchange mechanism 600, 601 density of states (DOS) 7 double-layer Ruddlesden–Popper perovskite – curves 9, 13 structure 508 – distribution 62 double hysteresis loop 651 ´ desintercalation 364 double perovskite A2BB O6 deuterides 485 – spin glass magnetic structure of 232 deuterium 477, 484 double perovskites DFT. See density functional theory – charge differences of 230 3d-transition metal chalcogenides, structural – group–subgroup relationships of space relation between 403 groups 231 diamond 46 doxorubicin (DOX) 563 diantimonides 462 Dreiding force field 544 Index 759

Drosophila melanogaster 722 electron doping 510 Drude model 596 electronegative elements 18

3D ThCr2Si2 structure 13 electronegative metals 61 3d transition metal chalcogenides 403 electronegativity differences 60 duralumin 521 electron energy DOS 32 DVD-RAM 735 electroneutrality 365 Dyaloshinski–Moriya (DM) interaction 634, electroneutrality equation 672 637 electron-mediated magnetic interaction dye–alkylsulfonate/LDH system 545 600 electronic carriers 685 e electronic charge density 417 effective Bohr magnetons 413 electronic conduction 500, 506, 675, 684 eH orbitals 41 electronic conductors 686 eHtuner 6 – current collectors or taguchi sensors 696 elastic effects 688 –– fuel cells and batteries 696 electrical conductivity 438, 443, 444, 528, 603, –– sensors 696 609, 675, 684 electronic defects 668, 684 electrical data storage devices 530 electronic disorder 668 electrical driving forces 685 electronic DOS pseudogaps 51 electrical gradients 683 electronic energy 20 electrical potential 683 electronic influences on site symmetry 168 electrical resistivity 385, 418, 420, 741 electronic materials 687

– β-Cu2xSe 386 electronic occupation 714 – InxNb3Te4 421 electronic properties determination – measurements 288 – disorder, role of 745 – temperature variations of 423, 424 electronic stability 13 electric dipole 643 electronic structure 7 electric energy 528 electronic wavefunction 746 electric field gradient (EFG) 104, 114, 532, electron localization function (ELF) 315 643 electron microscopy 77, 389 electric polarization 643, 644 electron–electron repulsion 608 electric potential 682 electron–hole separation 549 electric quadrupole moment eQ 104 electron probe microanalysis (EPMA) 390 electric susceptibilities 650 electron spin polarizer 719 electrocatalysis 691, 692 electron tunneling 606 electrocatalytic oxidation 557 electrophilicity 1 electrochemical applications 693 electropositive elements 525 electrochemical devices, for energy electropositive metal 14, 61 research 694 electrostatic interactions 552 electrochemical energy applications 665 electrostatic lattice energy 230 electrochemical energy technology 669 electrostriction coupling 650 electrochemical potentials 479, 672 electrostriction effect 650 electrochemical reactors 685 elemental mixture in methanol 391 electrochemistry 494 elementary plaquette of a triangular lattice – functional materials for 669 621 electrode/electrolyte interfaces 685 elements of frustration 620 electromotive force (EMF) 398 elements that accommodated on A-site and

– α-Cu2Se | β-CuSe system 399 B-site of perovskite structure oxides 198 electron affinity 6 EMF. See electromotive force electron beam lithography 448 enantiomeric secondary alcohols 428 electron density 2, 479, 483 enantioselective crystallization 428, 430 – antimony atom 74 – amorphous Se 427 electron diffraction 421, 739 energy-band structure 420 760 Index

energy level diagrams for water, AgCl, Fe–Fe bond distances 37 and Si) 670 Fe–N phase diagram 270 energy resolution 632 FeNiN 285 enhanced permeability and retention Fe3+ oxides 584 (EPR) 562 fergusonite 377 – measurements 306 fermi energy 8, 52 enthalpy 115, 478, 482, 483, 673 fermi level 671 entries in Shannon Tables of Effective Ionic fermi liquid behavior 603 Radii (Å), example 167 fermi sphere 31 entropies 483 fermi surface 422, 595

entropy 682 – Nb3Te4 420 enzyme immobilization 710 fermi wavenumber 608 EPMA. See electron probe microanalysis fermi wave vectors 417 electron probe microanalysis (EPMA) ferrelectric

ε-Fe2CoN 279 – first-order phase transition 648 ε-Fe2NiN 279 ferrielectric 651 ε-Fe3N1+x 269 ferrimagnet 412, 705, 720 ε-Mn4N crystallizes 268 ferrimagnetic building-blocks 706 ε-phase 270 ferrimagnetic chains ε-TaN 266 – assembly of 707 ε-TaN transforms 265 ferrimagnetic interactions 707

ε-Ti2N 262 ferrimagnetic octacyanate 710 equiatomic antimonide 466 ferrimagnetic ordering 708 equilibrium conditions 668 ferrimagnetism 415 essentially discrete diffraction diagram 73 ferroaxial coupling 236

EuB6 crystals 447 ferroelectric 579, 720 (Eu3N)In 278 – definition 644 Eu4[TaMgN5] – displacive-type 656 – crystal structures 321 – first-order phase transitions 648 EXAFS. See extended X- ray fine structure – free energy 649 absorption spectroscopy (EXAFS) – optical soft mode 644 extended Hückel (eH) 5 – phenomenological considerations 653 – methods 18, 297 – polarization 236, 637 extended X-ray absorption fine structure – second-order phase transition 647 94 – soft mode frequency 644 extended X-ray fine structure absorption – successive phase transition 649 spectroscopy (EXAFS) 742 ferroelectric Aurivillius phases extracellular matrix (ECM) 710 – crystal structure of 246 ferroelectric transition temperatures 653, 657, f 662

fabrication of an (LDH/PSS)n–PVA film ferromagnet 705 – schematic illustration of 561 ferromagnetic and antiferromagnetic face-centered cubic (fcc) compounds 39 interactions 634 face-centered cubic (fcc) symmetry 712 ferromagnetic coupling 527, 630 face-centered cubic (fcc) 164, 618 ferromagnetic interaction 235, 414, 714

Fe3.1Ga0.9N 275 ferromagnetic interactions 712 Fe-containing phase 293 ferromagnetic itinerant state 606 Fe-phthalocyanine 604 ferromagnetic magnetic semiconductors 608 Fe(II)Cu(II)-based magnets 709 ferromagnetic metal 509 III 6 [Fe N3] anions 303 ferromagnetic nanoparticles 722 FeMoN2 ferromagnetic phases 606 – crystal structures of 327 ferromagnetic phase transition 600

Fe3Nb3N 281 ferromagnetic semiconductor 608 Index 761 ferromagnetism 35, 232, 509, 608, 635, 720 fullerene acceptor 720 – Fe, Co, and Ni 37 fullerenes 703

Fe3Se4 and FeTi2Se4, magnetic structures fulminating silver 272 of 415

FeSex, phase diagram of 406 g Fick’s law 683 Ga -hybrid orbitals 10

field-cooled magnetization 713 γ-AgCuS + Cu ® Ag + Cu2S 388 filiation 362 γ-AgCuS, decomposition of 388 ´ filled skutterudites 463 γ -Fe4N 270 ´ – semiconductance in 463 γ -Fe4N-type perovskite structure 268 ´ – thermoelectric properties of 463 γ -Fe4N structure 272 ´ first-order J–T (FOJT) 168 γ -M4N phases 275 first-order or higher order phase γ-Mo2N 267 transformation 682 Ga–Ga bonding interactions 9 fluctuations of the spins in a spin liquid– Ga–Ga bonds 8 classical or quantum, spin vice 619 Ga–Ga curve 10 fluoride 501 Ga–Ga interactions 9, 10 fluoride ion, ionic radius 479 Ga NMR signal 537 fluorite 362 Ga 4p orbitals 9 – composition 363 GaSb 458 – structure of 363 gas barrier films – structures, other defect 196 – with brick–mortar–sand structure 558

fluorite, CaF2, and related structures 188 – with brick–mortar structure 558 – binary oxides 188 – with self-healing properties 560 – ordered defect fluorite strutures; bixbyite, gas barrier properties 558 pyrochlore, and weberite 189 gas-phase interstitial modification fluorite-type structures technique 253

– defect fluorites 365 GdFeO3-type distortion 656 –– bixbyite and antibixbyite 366 GdFeO3-type orthorhombic structure 656 –– pyrochlore 369 Ge–Sb–Te alloys 739, 744 –– scheelite 367 Ge–Sb–Te based optical memory disks 746 –– zirconium-based oxynitrides 365 Ge–Sb–Te system 735 – from diamond to fluorite; antifluorite 364 Ge–Te binary phase diagram 738

– structural filiation to 362 GeO2 glass 113 fluorspar 363 geometrical frustration 618, 622 Frank-Kasper polyhedra 524 – in simple atomic systems 619 free crystal –– curved-space approach 620 – susceptibility 650 germanate 95 free electric susceptibility 651 germanium chalcogenides 737 free electron concepts 45 germanium telluride (GeTe) 737 free electron model 32 GeSb2Te4 free energy 647 – atomistic explanation 745 Frenkel disorder 680 – metal–insulator transition 745

Frenkel enthalpy 680 GeSb2Te4 films 745 Frenkel level 671 – electrical properties 745 frustrated lattices 625 GeSbTe system frustrated magnetism 617, 618, 619 – ternary phase diagram 529 frustrated magnetism on 2D and 3D GeTe–Sb2Te3 compounds lattices 618 – crystal structures 738 frustrated magnets 619 GeTe–Sb2Te3 system 530 frustrated materials 619 GGA-DFT electronic structure of ScNi2 7 frustrated systems 631 giant magnetoresistance 595 frustration 617 giant magnetoresistance (GMR) 599, 718 762 Index

giant magnetoresistance materials 599 hexacyanometalates 710 Gibbs free energy 503, 672, 681, 692 hexagonal bipyramidal 289 glassy magnetic state 413 hexagonal ε-NbN 265 Glazer tilt systems 199 hexagonal-close-packed 618

golden metallic rock salt-type δ-TiNx 262 hexagonal lattice 403, 405 Golden yellow metallic rock salt-type ZrN hexagonal Mn5Si3 structure 285 262 hexagonal Nb5N6 265 Goodenough–Kanamori rules 163 hexagonal perovskite compounds 241 grain boundaries 669 – tolerance factor 241 graphene 595 hexagonal perovskite structures 212, 213, 241 – microspheres (GMSs) 556 – projections, of octahedra network 241 – nanosheet 548 hexagonal single crystals 256 – quantum dots 548 hexagonal symmetry 542 – spintronics 719 hexakaidecahedra 529 graphite 443 Hf d orbitals 18

greigite (Fe3S4) 721 Hf–Hf and Hf–P bond strengths 18 group V elements, structure map 743 Hg–In growth kinetics 693 – binary phase diagrams 61 + [Hg2N] in mercury-containing nitride h phases 273

half-Heusler compounds 2, 527 4H-BaRuO3-type structure 277 half-Heusler phases 51 high density metal nanoparticles half-metallic electronic structure 232 – schematic illustration of 550 Hall angle 596, 609 higher borides 450 Hall resistivity 596 higher moments 25 Hall voltage 595 highest occupied crystal orbital Hamiltonian matrix 5 – isosurfaces encasing 745 hardness 448 high-density information storage devices 717

H2/Ar gas mixtures 280 high-energy-resolution spectrum 633 Hartree–Fock-type mean-field high-pressure behavior 489 approximation 608 high-pressure phase 387

HCP lattice 165 – pyrite-type CuSe2, 387 HDDR process (hydrogenation– – tetragonal Cu2xS 385 decomposition–desorption– high-pressure phase transitions 490, 491 recombination) 253 high-resolution transmission electron heat conduction 746 microscopy (HRTEM) 740 heat-resistant alloys 252 high-spin state 169

heavy alkali metals 141 high-Tc superconducting copper oxides heavy alkaline earth (Ca, Sr, and Ba) – crystal structure of 240, 246 hydrides 485 high-temperature centrifugation-aided heavy fermion 603 filtration (HTCAF) 288 heavy rare earth trihydrides 500 highly frustrated magnetism in spinels 626 HeI photoelectron spectra high spin –low spin transitions 714

– of Cs, Cs11O3
Cs10, and Cs11O3 146 H2 molecular orbital diagram 3 Helical chains 297 Ho3Al5O12 garnet 634 Helmholtz free energy 649 hollandite structure exemplified by

heptacyanate anion 714 Ba2Mn8O16 186 hepta/octacyanates 714 homing 722 heterogeneous catalysis 455 homogeneity 371 heterogeneous electrolytes 687 homogeneous catalysts 552 Heusler-phase 306, 322 homogeneous glasses 117 Heusler phases 527 homogeneous transition 606 hexaborides 447 homonuclear pnictogen–pnictogen bond 462 Index 763 homopolar Ge–Ge bonds 742 i Hume-Rothery electron concentration icosahedra 446 phases 1, 32, 35, 522 icosahedral approximants 80 – tight-binding energy 24 icosidodecahedral shells 85 Hund’s rules 499, 703 icosidodecahedron 85 Hund coupling 600 Imma orthorhombic 239 Hückel approaches 6 Imma structure 210 Hückel calculations 25, 300 impurity phases 253 Hückel energy 25 indium 440 Hückel-based model 7 industrial device fabrication 737 Hückel methods 4 inelastic neutron scattering 628 Hückel model 6 inelastic scattering spectrum 632 Hückel theory 4 infinite zigzag chain anions 296 Hückel tight-binding method 426 infrared absorption 94 hybridization 500 infrared spectroscopy 631 hydride 507, 511 inorganic crystal structure database hydride anion 479, 504, 506, 510, 512 163 – in oxides 501, 506 insulator–metal transition 225 hydride compounds, thermodynamics of insulators 643 480 – classification of materials 644 hydride diffusion 511 interatomic distances 25, 500 hydride exchange reactions 511 interatomic interactions 25, 59 hydride ions 488 intercalation 364, 589 – mobility, in saline hydrides 478, 491 interfacial charge 686 hydride phase 481 Intergrowths 211 hydride species 477 inter-particle interactions 712 hydroformylation 552 inter-spin interactions 632 hydrogen 477, 481 interlayer reactions 587 hydrogen AO electron clouds, change in 2 intermediate-range order 94 hydrogenation reaction 502 intermetallic bonding 1, 2 hydrogen atom intermetallic community 13 – electron affinity 479 intermetallic compound (IMC) 8, 16, 17, 31, hydrogen bond 477 51, 55, 521, 551 hydrogen bonded system – characteristic of 17 – potassium dihydrogen phosphor 653 intermetallic phases 6, 33, 521 hydrogen bonding 703 intermetallics, investigation of 532 hydrogen chemistry 478 intermetallic structures 27, 59 – hydride compounds 479 intermetallic systems 6 – hydrogen species 478 intermolecular exchange interactions hydrogen impurities 255 705 hydrogen partial pressure 481 intermolecular interactions 703 hydrogen storage 455, 478, 481 interpolyhedral interaction 446 hydrogen sulfide 501 interstitial compounds 440 hydrotalcite-like compounds 541 interstitial nitrides 331 hydrous oxides 572 Interstitial nitrogen 284 hydroxyl hydrogen 544 intrinsic magnetic anisotropy 18-electron rule 51 718

μ2-Hückel chemical pressure analysis 58 inverse-Heusler compounds 527 -Hückel model of SrAg5 26 inverse piezoelectricity 645 -scaled sH 27 inverse piezoelectricity effect 653

μ2-scaling 25 iodine 440 hypothetical CaCu5-type CaAg5 phase 60 ion conduction, mechanism of hysteresis loop 709, 716 683 764 Index

ion conductivities 684 isotypic phase Ba2[NNiCN] 291 – solid electrolytes, as function of isotypic phase Sr2[Ni2(Ni1xLix)N2] 298 temperature 685 isotypic quaternary nitridorhenates 315

ion conductors 684 isotypic Sr3[CrN4] 318 – solid electrolytes 693, 695 isotypic structures Li3Ba2[NbN4] 314 ion exchange 587 itinerant ferromagnetic state 606 ion-exchange materials 584 ionic and electronic defects, as acid–base and j redox particles in equilibrium 669 Jahn–Teller distortion 223, 231, 300 – C-rule 674 Jahn–Teller effect 27 – P-rule 674 Jahn–Teller J–T phenomena 168 – T-rule 674 Jahn–Teller transition 627 ionic and electronic diagrams 671 Jahn–Teller type, symmetry breaking ionic bonding 477 40

ionic bonds 477, 478 J1 J2 model, showing ground state spin ionic compounds 478 configurations for 621 ionic conductivity for Cu ions 398 Jones model 33 ionic conductors 584, 684 Jones reflections 35 ionic crystal 680 Jones theory 32, 41 ionic crystals 665, 669 Jones zones 31, 34

– concept 222 – for γ-brass (Cu5Zn8-type) Cu5Cd8 and ionic defects 687 Cd3Cu4 32 ionic disorder 668, 671, 673 ionic gap 670 k ionic liquids 522 Kanamori–Goodenough rule 232 ionic materials 479 κ-space 34

ionic mobile species 693 K23Au12Sn9 ionic model 488 – electronic structure analysis 16

ionic nitrides 330 K[CoO2]-type structure 323 ionic radius 479 K-edge XANES 290 – of large halides 479 k-space 27 ionic redistribution effects at K-values 675 contacts 688 kinetic energies 2, 3

ionization energy 6, 479 KNbO3 654 Ir DOS distribution 64 K–Au interactions 16 Iron (Fe) deficiency 327 Knight shift 532 iron-based nitrides 275 Kohler’s law 597 iron-based superconductor 406 Kohler’s rule 596 Ising systems 717 Kohn–Sham Ansatz 4 8 isolated double tetrahedra [M2N6] 319 Kohn–Sham equation 4, 6 isolated dumbbell anions 290 Kondo effect 603

isolated nonplanar anions 304 KOsO3N monocrystals 368 isolated planar anions 300 K5Pb24 isolated tetrahedra [MN4] 318 – eH bonding analysis 15 isolobal T–T bonds 55 Kröger–Vink diagram 675 isostructural compounds Kröger–Vink nomenclature 668 – semiconductance of 462 Kröger–Vink notation 480

isostructural oxides 512 KTaO3 isotropic chemical shift 104 – temperature dependence of dielectric

isotypic Ba[Mg3.33Nb0.67N4] 321 constant 658 isotypic high-temperature phases K3Ti5NbO14 structure 585 β-Ba3[MoN4] 319 KTiNbO5 structure 585 Index 765 l – general structure 584

La3[Cr2N6] – host layer structure of 543 – crystal structures 324 – host–guest interaction of 546 Lactobacillus fermentum 721 – interlayer galleries of 552 LaHO crystal structure 503 – interlayer structure of 543

La2LiO3H-Sr2LiOH3 system 514 – metal-based catalysts 550 Landau levels 598, 609 – microspheres 555 Landau phenomenological equation 649 – microstructure and property of 544 Landau theory 227, 647 – molecular dynamics simulations of 544 lanthanide 4f orbitals 8 – photocatalysis of 549 lanthanides 448 – properties and applications of 546 – Ce–Lu 259 – rearranged geometric configuration 547 lanthanoides 140, 435 – solid base catalysis of 549 lanthanum hexaboride 448 – for stoichiometries 543 laser-heated diamond-anvil cells 262 – structural characteristic of 543

LaSrCoO3H0.7 crystal structures 508 – structural properties of 545 LaSrCoO3H0.7 QENS data 509 – supercapacitors (SC) 554 La1.4Sr1.6Mn2O7 – theoretical studies of 544 – resistivity of 602 layered oxides 571 latent heat 426 – containing metal-oxygen octahedra 573 lattice constants 225 – made up of edge- and/or corner-shared lattice thermal conductivity 462, 468 metal-oxygen octahedra 584 Laves phases 2, 523 – miscellaneous 586

– AB2. MgCu2, crystal structures 524 – possessing rocksalt superstructures 581, layered cobalt oxide Ca3Co4O9 582 – magnetoresistance scaling 604 – rocksalt superstructure family, structures layered double hydroxide (LDH) 541, 584 of 583 – active species-intercalated – types 572 nanocatalysts 552 layered oxyhalides 587 – based materials layered oxynitrides 587 –– biorelated applications of 563 layered oxysulphides 587 –– overpotentials of 557 layered perovskites 573

– basic structural features 542 layered perovskites AmBm1O3m, – biological and medical properties 561 structure 580 –– in bioapplications 562 LDA-DFT –– in drug delivery and treatment 562 – eH-fitted band structure of γ-brass –– drug-delivery performance 563 42 –– synthesis of LDH-Based biomaterials 561 LDA–DFT band calculations 41

– brucite-like layers 542 (LDH/CA)n multilayer film – catalytic properties of 548 – schematic representation of 559 – confinement effect 546 “spintronicmaterials 161 –– on electron distribution of guest leak currents 646 molecules 546 LED industries 331 –– on hybrid materials 546 Lennard-Jones 6–ä12 potential 25

– construction of 543 Li52.0Al88.7Cu19.3 46 – density functional theory calculations of 545 Lewis acid 479 – electrochemical catalysis 556 Lewis acid–base reaction 62 – electrochemical energy storage Lewis bases 63, 478, 479 properties 553 Lewis notation 139 – electronic properties 545 Lewis structure 1 – fabrication of 554 Lewis theory 62 – facile exfoliation of 553 L-proline intercalated LDHs – formula 541 – schematic model of 553 766 Index

Li8Ag5 Li–Ge–thiophosphates 684 – γ-brass structure 44 Li–Hg and In–Hg phase diagrams 61

Li32Ag20 linear combination of atomic orbitals – DOS and COOP for Ag framework 44 (LCAO) 4, 42

Li33Ag19 43 linearly coordinated Li 287 Li52.0Al88.7Cu19.3 linear magnetoresistance (LMR) 393 – DOS and COOP 48 Linear Muffin Tin Orbital-Atomic Sphere – Jones zones 45 Approximation-Tight-Binding (LMTO-

Li54.0Al89.2Cu19.0 powder 47 ASA-TB) 15 Li atoms 44 Li2N layers 289 Li6C a metal-rich species 139 Li3N substitution variants 290 Li6(Ca1xSrx)2[Mn2N6] 304 Li3N superstructures 287 Li6Ca2[Mn2N6] Li2O-type defect and order variants 304 – crystal structures 306 Li2O structure 310 VI Li15[Cr N4]2N liquid crystallinity 719 – crystal structures of 313 Li3[ScN2] 310 LIESST. See light induced excited state trapping Li2Sr5[MoN4]2 314 (LIESST) Li3Sr3[NiN]4 ligand field favoring 714 – predominant structural features 295

ligand holes, localization of 235 Li2Ta3N5 326 light-switchable materials 715 Li16[TaN4]2O light induced excited-spin state trapping LiTaO3 654 715 lithium alkaline earth metal nitridometalates light irradiation 714 – linear chains 294 Li-ion batteries lithium battery cathodes 163 – transition metal as anode material in 364 lithium clustering 122 Li-ion batteries (LIB) 556 lithium extraction 313 – coulombic efficiency 556 lithium ion conductor 287 – degree of dispersion 556 lithium ions 120, 586

– performance of 556 lithium salts (LiMO2) 588 – use of, carbon materials 556 lithium silicate glasses 120, 122

Li-ion conduction 684 Li7[VN4] 312 – lithium nitrides for 455 Lix[Mn2xN] 304 Li-Mg-Zn-Al Bergman phases LiZrN2 328 – using Mulliken populations 19 LMR. See linear magnetoresistance Li-storage 688 localized bonding models 48 Li+ ions 19 local modes 626

Li2[(Li0.5Co0.5)N] Lorentz field 597 – DC magnetization 288 Lorentz force 596, 609

Li2[(Li1xCux)]N 290 LT-SrCeN2 325 Li2[(Li1xFex)N] 288 Li5[(Li1xMnx)N]3 295 m Li2[(Li1xMx)]N 290 MA. See mechanical alloying (MA) Li5[(Li1xMx)N]3 2/1 Mackay approximant, shells of cluster 86 – crystal structures 289 magnesium borides 443

Li(2)2[Li(1)N] 287 magnesium hydride (MgH2) 488 Li2[LiN] crystal structure 289 magnetic abnormality 636 Li2[LiN]-type structure 288 magnetic anisotropy 716 III Li24[Mn N3]3N2 305 magnetic centers 703 [LiN] chains 295 magnetic diffuse scattering pattern 633 Li–Ga curve 10 magnetic dipole–dipole coupling 115 Li–Ga interactions 9, 10 magnetic dynamics 718 Li–Ga overlap 10 magnetic entropy change 713 Index 767 magnetic field 598, 710 magnets 716 magnetic field (MF) 710 – molecule-based 704 magnetic frustrated materials 625 – rare earth-based 723 magnetic frustration 619 manganese borides 438 – in multiferroic materials 634 manganese hexacyanoferrate (MFCN) 723 magnetic hydrogels 710 manganese-rich Ca12[Mn19N23] 305 magnetic-ion density 609 manganese oxides 602 magnetic hysteresis 716 MAS-NMR spectrum of glassy B2O3 104 magnetic information 722 mass action constant 673 magnetic interaction 413, 631 mass action laws 674 magnetic ion doping 634 mass-market devices 735 magnetic MAX phases 282 mass spectrometry 510 magnetic moment 703 MAX-phases Mn+1ANn magnetic ordering 720 – crystal structures 282 – temperature 712, 713 maximally localized Wannier function 49 magnetic particles 722 MAX phases 272, 278, 281, 282 magnetic properties 412 Maxwell equations 713 – of BTFO film 634 mayenite 505 magnetic random access memory MB4 variants 447 (MRAM) 718 McConnell’s model 706 magnetic relaxations 716, 717 MCE. See magnetocaloric effect magnetic resonance imaging (MRI) 562 MD. See molecular dynamics magnetic sensor 720 MD simulations 113, 120 magnetic spin ordering 720 mechanical alloying (MA) 384 magnetic susceptibility 413, 425, 628 mechanical energy 401 – data 306 mechanochemical reactions 384 magnetic tunnel junctions 719 mechanochemical synthesis 384 magnetic zeolitic structures 720 ME coupling versus magnetic field of BTFO15 magnetism 512, 617, 704 film 635 magnetite (Fe3O4) 161, 721 medium-range order 94 – crystals 721 – experimental characterization of 99 magnetization 704 medium-range order, experimental – relaxation time 716 characterization of magnetocaloric effect 713, 717 – solid-state NMR 103 magnetocaloric effect (MCE) 713, 717 –– dipolar NMR methods 105 magnetocaloric refrigeration 438 –– magic-angle spinning NMR 104 magnetocrystalline anisotropy 443 – vibrational spectroscopy 101 magnetoelectric coupling 637, 720 – X-ray and neutron diffraction techniques 99 – in BTFO film 637 memory effect 709 magnetoelectric effect 634 metal atom coordination, in diborides 443 magnetopolarization measurements 637 metal atom matrix 139 magnetoreception 722 metal atoms 403 magnetoresistance (MR) 595, 719 metal borides 435, 438, 439, 441 – classification of 598 metal cations 544 – effect 223, 719 metal chalcogenides 383, 384, 402 – types of 599 – preparation methods of 383 magnetoresistive semiconductor 609 metal diborides 445 magnetosensitive system metal film 692 – cryptochrome-based 722 metal fluxes 257 magnetosome 721 metal halides 439 magnetotactic bacteria 720, 721 metal hydrides 478, 501 magnetotactic bacteria (MTB) 721 metal-like electrical resistivities 326 magnetotaxis 721 metal-organic magnets 768 Index

– Ni2A-based 723 m-Co4Al11 structure of two layers 78 metal-oxygen octahedra 573 microcrystalline samples 271 metal-rich borides 440 microscopic probes 606 metal-rich compounds microwave communication devices 233 – multinary derivatives of 272 microwave irradiation 589 –– β-Mn derivatives 279 migration energy 680 + –– ε-Fe3N derivatives 278 migration of Cu ions 398 –– η-carbide derivatives 280 milling 384 ´ –– γ -Fe4N derivatives 273 Millon’s base [Hg2N]N3 272 metal-rich Rb6O 143 missing cations 744 metal ions 572, 586, 588, 590 mixed conductors metallic bond 478 – as electrodes or absorbers 695

metallic compounds La3[Cr2N6] 324 –– batteries 696 metallic conductivity 509, 526 –– fuel cells 695 metallic η-carbide-type compounds 280 –– sensors, chemical storage and permeation metallic glasses 93 devices 696 metallic hydrides 477, 479, 487, 496, 500 mixed metal oxide (MMO) 549, 557 ´ – structural information for 498 MM 3N phases metallic lattice 501 – crystal structure types 274 metallide nitrides 258, 328 Mn-based perovskite nitrides 276 metal ligand 507 Mn(II)Cu(II) molecular magnets 707

metallization 490 Mn4N metal-metal bonds 139, 140, 159 – Curie temperature 276

metal-metal-bonded clusters 159, 160 Mn3SbN 276 metal–boron interactions 445 Mn3ZnN exhibits antiferromagnetic metal–insulator transition 604, 605, 745 order 276 – field-induced 606 mobile carrier 600 metal–metal hydride phase diagram 481 mobility 675, 684 metal–metal multibond 450 Mo-Mo bond 460 metal–nonmetal arrays 588 modified oxide glasses 124 metal–nonmetal layered structures 581 – medium range order in 118 metal oxides 93, 383, 439, 692 modified random network (MRN) 119 metal vacancies 405 molecular building blocks 711 metastable oxides 587, 590 molecular cluster 716

metastable semiconducting Cu3N 271 molecular crystal lattice 709 metastable ternaries 739 molecular dynamics (MD) 544, 742 metathesis product 439 – simulations 95 methylammonium cation 223 molecular magnet methylammonium lead halides 223 – design 704 methyl–ammonium–lead iodide 685 molecular magnetic sponges 709, 710 MF. See magnetic field (MF) molecular magnetic switches 715 MFCN. See manganese hexacyanoferrate molecular magnets (MFCN) – design and synthesis strategies 704

Mg2Al–benzoate LDH 544 molecular magnets design Mg32(Al,Zn)49 phase 19 – using azido bridge to mediate spin–spin MgCu2 couplings 715 – tight-binding energies of 23 molecular materials 703

MgCu2 structure 57 molecular multication ferrimagnets 713 MgEu4[TaN4]N 320 molecular orbital theory 6 MgH2 rutile structure 488 molecular spintronics 718 Mg/Mg2+ couple 479 molecular wires 719

Mg3Sb2 457 molecule-based magnet – thermoelectric properties of 457 – self-assembly 704 Index 769 molybdenum diboride 445 nanomaterials 528 moment analyses 20 nanoparticle systems – higher moments 21 – magnetic properties 712 monosilicides 525 nanoporous molecular magnet 720 morphotropic phase boundary 646, 661 nanostructuring 456, 466 morphotropic phase boundary (MPB) 646, 661 nanowires 528 V Mo3Sb7 462 Na4[Re N3] contains pyramidal anions 5 – crystal structure of 461 [ReN3] 304 – density of states of 461 narrow-gap semiconductors 458, 462, 467 Mößbauer spectra 290 narrow magnetic hysteresis loops 709

– for Fe atoms 288 Na2Ti3O7 structure 585 MoS2-type structure 327 Na2Ti4O9 structure 585 Mössbauer effects 631 N2 atmosphere 252 Mössbauer spectra Nb-O bonds 184

– of BTFO ceramic sample 636 Nb-O octahedron in CoNb2O6 184 – of BTFO15 ceramic sample 637 NbSb2 460 motion sensors 645 – crystal structures of 459 motivation 521 Nd-O coordination polyhedron with 201

Mo3 triangles Nd0.5Sr0.5MnO3 – in MoS2 50 – magnetic diffraction 605 Mott insulator 627 – resistivity 605 Mott–Hubbard model 163 Néel temperature 269, 508, 632 MPB. See morphotropic phase boundary nearest-neighbor 618 (MPB) near-infrared 713 MR. See magnetoresistance (MR) near-infrared (NIR) 713 MRAM. See magnetic random access memory nearly free electron model 29 (MRAM) negative magnetization 713 MRN hypothesis 120 neodymium iron boride 438

M4Si4 crystal structures, cut out 525 neodynium phase 369 MTB. See magnetotactic bacteria (MTB) Nernst–Einstein equation 684 multielectron wave function 49 nerve fibres 722 multiferroicity 236 nesting 422 multiferroic materials 634 net reaction rate 683 multifunctional molecular magnetic network formers 93 materials 719 neurodegenerative diseases multiple inhomogeneities 660 – magnetic particles formation 723 multiple quantum well (MQW) 546 neuromorphic 746 muon spin rotation (μSR) spectroscopy 631 neutron diffractions 369, 377, 408, 445, 510,

M2 values 120, 122, 123 602, 636, 737 – data 446 n – experiments 120

Na2B29 structure 449 neutron diffuse scattering patterns of Na3B20 structure 448 Ho3Al5O12 garnet measured at 633 NaCl crystal structures of binary nitrides neutron inelastic scattering spectra of

261 Ho3Al5O12 garnet measured at 632 Na+ conductivity 684 neutron powder diffraction 636

Na3Co2SbO6 oxide 583 – of BTFO ceramic sample and analysis of Na2Co2TeO6 oxide 583 specific peak 636 Na2[HgO2]-type 291 neutron scattering 656 nanocrystalline 688 – experiments 632 nanodomains 456, 464 next-nearest neighbor correlations in nanoionics 686 tetrahedral network glasses 97 nanomagnets 717 N2/H2 gas mixture 280 770 Index

N-poor phase boundary 267 non-spin polarized bcc Cr band structure 41

Ni2Al3 structure 57 noninteracting paramagnet 622 NiAs-type structure 265 nonmagnetic Cr Fermi energy 39 nickel hexacyanoferrate (NiHCF) nonmagnetic Fe nanoparticles 712 – DOS and COHP 37 Ni ∙∙∙Ni contacts 297 nonmagnetic metals 412, 413 NiHCF–DODA films 712 nonmagnetic probiotic bacteria 721

Ni-based perovskites Ni3MN 277 nonmagnetic transition metal compounds 38 Ni membrane 255 nonmetallic impurities 254

Ni2Mo3N antiferromagnetism 280 Nowotny chimney ladder (NCL) 53 niobium chalcogenides 418 – phases 2, 53, 54

NITR, chemical structure 706 n = 1 RP phase, Sr2TiO4, as an intergrowth of nitridation 366, 370, 373, 377 one perovskite 211

nitrided R2WO6 precursors nuclear Bragg reflection position 633 – composition and unit cell parameter of 373 nuclear magnetic resonance (NMR) 94, 506, nitride ions 327 522 nitride–metalide phases 329 nuclear quadrupole moment 532 nitride oxides 251 nucleation 481, 689, 693 nitrides 251 nucleophilicity 1 nitrides, non-main group elements – preparative aspects 252 o

nitridoferrates(II) Ca2[FeN2] 303 occupancy rate (po) 404 nitridometalate-azide-nitride Ba9[(Ta, Nb) octagonal approximants 75 N4]2[N3]N 255 octahedral 446 nitridometalate oxide Ba3[ZnN2]O 291 – distortion 223 nitridometalates 251, 254, 286, 300, 309, 310, – linkage pattern in anatase (TiO2) 186 323, 331 – rotations 224 – binary transition metal nitrides 253 octahedral rotations – chemistry 309 – lattice connectivity 224 – containing heavier alkali metals 306, 316 – magnitude and phase of 224 – crystal structures of 305 octahedral site preference energies – planar zigzag chains 296 (OPSE) 168, 169 – prototypes 325 octahedral sites 543 – synthesis 254 octahedral tilting distortion 228 – tetrahedra 316 Ohm’s law 596, 683 nitridosilicates 251 O holes 165

nitridotungstates 257 o-Al13Co4 structure of two layers 78 nitrogen 253, 259 olefins 552 – sensitizing effect 366 oligomeric anions 303 nitrogen/europium concentration ratio 366 one-electron Schrödinger equation 5 nitrogen-rich tantalum nitride 266 opaque classical magnets 710 ´ NMR chemical shifts 507 o -Al13Co4 structure of two layers 79 NMR coupling parameters 533, 535 optical data storage devices 530 NMR crystallography 132 optical micrographs of ZnSe 402 NMR methodology 94 optical rotation 430 NMR signals 533, 537 optical storage media 744 NMR spectroscopy 120, 535 optimization process 228 noble metal chemical bond 42 optoelectronic displays 715 noble metal γ-brass e /a ranges 33 orange-red Ta3N5 266 noncoherently magnetic 1 : 3 transition metal orbital-ordered states 601 species 29 orbitals 5 nonconducing materials 532 – degrees of freedom 601 non-Kramers garnets 632 ordered perovskite structures Index 771

– involving combinations of A- and B-site and – and oxides, comparison between 361 oxygen vacancy ordering 211 – powders 375 order–disorder-type ferroelectrics 643, 653 – preparation of order–disorder phenomena 617 –– solid/gas reactions 370 order–disorder transition 493 – with pyrochlore structure organic chemistry 1 –– preparation of 370 organic ferroelectric 662 – scheelite structure type 368 organic-based material – solid solutions – iron-containing 705 –– characterization of 376 organic–inorganic hybrids 590 – synthesis 370 organic polymeric structures 705 oxynitride tungstates organic salts 607 – spectral selectivity of 376 organic spintronic device 719 organometallic compound 51 p organophosphonic acids 590 packing of characteristic, Li26 and Ba5Na12 units orientation 693 in Li13Na29Ba19 and central Li4N unit 156 orthorhombic approximant 81 paraelectric KDP 643 orthorhombic Ba2[Ni3N2] 297 – crystal structure 654 orthorhombic CaTiO3 crystal structures 226 paramagnetic centers 716 orthorhombic compounds 282 partial amorphization 401 orthorhombic phase o-Co4Al13 77 partial electron transfer 27 osmium atoms 446 particle diffusion 684

O2 system Pauling bond order function 18 – darker contrast 36 Pauli paramagnets 412 overdoping 679 PBA. See prussian blue analogues (PBA) oxic–anoxic interface 721 p block states 14 oxidation 140, 148, 163 Pb–Pb interactions 14, 15 – state 161, 166 PB NPs. See Prussian blue nanoparticles

–– of Mg atoms 444 PbTiO3 654 oxide-based functional materials 571 Pb(Zr1xTix)O3 system oxides 581 – phase diagram 661

– ions 192 PbZrO3 651, 654, 661 – materials 572 PbZrO3–PbTiO3 (PZT) 646 oxonitridometalates 251 PCM. See phase-change material (PCM) oxyfluorides 229, 503, 504 PD2 Al-Co-Ni structure of two layers 79 oxygen 140 Pearson Crystal Database 75 – atoms 142 Peierls-like distortion 737 – crystal structure of 238 Peierls-type distortion 450 – defect perovskites 207 Peltier effect 456 – evolution reaction (OER) 556 pentagondodecahedron 529 – interaction 691 perfect and defective crystal situations – stoichiometry 689 – for compound M+X- 667 –– profiles for Fe-doped 690 periodic table 139 – transmission rate (OTR) 558 – with the transition elements identified 162 – vacancies 238, 693 perovskite oxygen isotope exchanged SrTiO3 – X anion vacancy order 237 – ε versus T2 plot 659 perovskite-related layered structure oxyhydrides 477, 501, 502, 503, 514 compounds 243 – high-pressure synthesis of 513 perovskites 221 oxynitrides 229, 361, 511 – ABO3 structure 574 – crystal chemistry of 361 – A-site cation order 233 – environmental applications 361 – A-site cations and B-site cations 236 – optical properties of 361 – as ionic crystals 222 772 Index

– B-site cation order 230 – material requirements 736

– Ca3AuN 329 phase-change materials (PCM) 735 – chemical formula 221 – materials properties 743 – chemical variety of 222 – property contrast 743 – compositional flexibility 229 phase-pure nitridometalates 255 – crystal structure of 223 phenomenological theory 648 – electronic structure of 222 phonon glass electron crystal (PGEC) 529 – ferroelectric soft modes 644 phosphates 95, 572 – hydrides, structural information for 495 phosphides 18 – -type oxides 655 photoactive components 549 –– tolerance factor dependence of dielectric photoactivity 378, 703 and ferroelectric properties 655 photocatalysis 373, 455, 549 – ion order in 229 photocatalysts 584 – mineral, of calcium titanium oxide 221 photocatalytic – nitrides 278 – activity, for water splitting 549 – phase 368, 369 – performance 546 – physical and chemical properties 221 photocathodes 457

– related compounds 654–656 – Cs3Sb as 457 – related compounds r R1_Start1 654 – Na2KSb as 457 – related structures 202 – Na3Sb as 457 – and related structures 197 photoconductivity 427 – rock salt-type order 230 photodynamic therapy (PDT) 563 – solar cells 223 photoelectrochemical (PEC) 557 – structure 511 photoelectrochemical water splitting 557 –– ideal 495 photoelectrodes 685 phase photoelectron spectroscopy 146 – boundary 661 photoinduced magnetization 723 – crystallize 323 photoluminescence 377 – separation 411 photomagnetic switching 710 – stability/flexibility 494 photothermal ablation agents 713 – transformation 682 phototransformations 715 – transition phthalocyanine molecules 562 –– temperature 652 p- and f-block oxyhydrides 503 – transitions 500 p-and f-block oxyhydrides phase-change material (PCM) 530, 735 – rare earth oxyhydride 503 – origin and nature of vacancies 744 p-NPNN – resonant bonding 743 – chemical structure 706 phase competition 606 p-orbital-based spins 703 phase diagram 606 P-rule 675 ´ – A2BB O6 double perovskites showing p-type conductivity 744 existence range for ordered “rock salt” physical picture (energy level diagram) structures 203 – for ionic and electronic disorder at

– ANiO3 227 interfaces 687 – (CoxFe1x)3Se4 410 piezoelectric (PZT) 579, 645, 661 – CrSex 406 PMN structure – Cs/O 140 – possible microscopic model 660

– Cs11O3/Rb 142 – temperature dependence of dielectric – FeSex 407 constant 660 – (NixV1–x)3Se4 411 pnictides 455 – Rb/O 142 pnictogens (Pn) 455

– TiSex 404 Poisson’s equation 687 phase-change data storage 746 polarizability 684 – functional principle 736 polarization 637 Index 773

– switching 663 – Cs11O3 145 polarization (P) versus electric field (E) – Cs11O3 Cs 145 loop 645 – Cs11O3 Cs10 145 pole reversal 713 – Cs11O3 Rb 145 polyacrylic acid (PAA) 559 – Cs11O3 Rb2 145 polyantimonides – Cs11O3 Rb7 145 – in lithium batteries 455 – Rb9O2 144 polycyanometallates 710–714 – Rb9O2Rb3 144 – prussian blue and its hexacyanate projections of rod structures

analogues 710 – Ba2N 150 polyethylene terephthalate (PET) 561 – Ba3N 150 polyhedra 446 – Ba3N Na 150 polyhedra in boron-rich borides 446 – Ba3NNa5 150 polyhedral connectivity 182 protonated oxides 590 polyhedral distortion 166 proton conductors 572 polyhedral morphology 429 proton-assisted hydride diffusion 511 polymer consistent force field (PCFF) 544 prototypical relaxor 659 polymeric anions Prussian blue analogues (PBA) 710, 711 – linear arrangement 293 – fcc structure 711 polymer magnets Prussian blue nanoparticles (PB NPs) 713 – design 705 Prussian blue salt 711 ´ polymer spintronics 719 pseudobinary M3X4–M 3X4 system 408 poly(p-phenylene) (APPP) 546 pseudobinary M3X4–X4 system, phase diagram polypyrrole (PPy) core 555 and site preference in 406 poly(sodium styrene-4-sulfonate) (PSS) 560 pseudobinary systems 410 poly(vinyl acetate) (PVA) 560 pseudobrookite (Fe2TiO5)-type structure 266 polyvinyl chloride (PVC) 140 pseudocapacitance performance 554 polyvinylpyrrolidone (PVP) 712 pseudocapacitors 554 porphyrin 562 pseudogap 8, 13, 14, 32, 46, 604 post-perovskite pseudopotentials 1, 34 – crystal structure of 242 – theory 34, 35 post-perovskite compounds 243 PtN synthesis 271 – crystal structure of 243 purely organic magnets 705 V 4 – in geoscience research 243 pyramidal anion [Re N3] 304 postulated charge redistribution pyrochlore lattice 626 – occurring in alkali borophosphate – composed of corner-sharing tetrahedra 630 glasses 130 pyrochlores 191, 365 potassium ion sensing 712 – phase 370 potential energies 2 – structures 192, 369 Potts models 617 powder X-ray diffraction (PXRD) 577 q premilling process 401 quadratic–pyramidal coordinated transition primary susceptibility 647 metal sandwich 324 pristine polymer 558 quadrupolar coupling ´ (100) projections of CaF2 and AA 2BO7 – parameters 111 weberite unit cells 195 quadrupole coupling 532 projections of crystal structures qualitative treatments 29

– Ba14CaN6 Na7 152 quantization 598 – Ba14CaN6 Na8 152 quantum critical point 659 – Ba14CaN6 Na14 152 quantum mechanics 58 – Ba14CaN6 Na17 152 quantum paraelectricity 657 – Ba14CaN6 Na21 152 quantum spin liquid 623 – Ba14CaN6 Na22 152 quantum theory 1 774 Index

quantum theory of atoms in molecules read-head devices 718 (QTAIM) method 332 real ferroelectric quantum transport 595, 609 – formula generalization 650

– phenomena 609 ReB2-structure type 444 quasibinary electroneutrality equation 677 ReB2-type crystallizing compounds 445 quasi-crystalline approximants 45, 75 rechargeable Ca-ion battery concept 723

– Li52.0Al88.7Cu19.3 46 REDOR experiment quasi-crystals 2, 45 – on a borophosphate glass 109 quasi-inelastic neutron scattering (QENS) 508 – principle 106 quasi-one-dimensional compound NbSe, REDOR pulse sequence timing and charge density wave instability in 417 corresponding evolution of dipolar quaternary compounds 530 Hamiltonian 107 quaternary hexanitridodichromate(V) reentrant phase transition 653

Li4Sr2[Cr2N6] 315 refractory materials 254 quaternary nitrides Li3Sr2[NbN4] 313 regioselective hydrogenation 552 quaternary nitridometalates REHO compounds 503 – crystal structures of 315 relaxors 659 quaternary nitridometalates containing Li – dielectric behavior 661 – crystal structures of 314 – ferroelectric 659

quaternary system Li-Sr-M-N 294 RE2M17Nx quenching 141, 440 – magnetic properties 284

RE2M17Nx compounds 284 r REM12Nx crystal structure 284 radical pair mechanism 722 repulsive forces 166 radical pair mechanism (RPM) 722 residual acidities 64 radius ratios 166 resistivity 388, 601 Raman scattering 94 resonant bonding 743 Raman spectra 113 – low thermal conductivity, relation with 746

– (Na2O)x(B2O3)1x glasses 102 resonant X-ray diffraction 605 Raman spectroscopy 741 resonating-valence-bond (RVB) 617 raMO analysis 54, 55 Restricted Hartree–Fock calculations on

rare earth elements 326, 368, 376, 435 (OH)3Si-O-Si(OH)3 clusters 111 rare earth metal nitridometalates 317 reversed approximation molecular orbital rare earth metals 140, 477, 478, 479, 499, 525 (raMO) 51 rare earth–tungsten–oxygen system reverse Monte Carlo (RMC) 742 – stoichiometries in 372 – analysis 713 rare earth oxyhydrides 503 – fitting 119 rare earth tantalates 370 – modeling (RMC) 110 rate constant 683 reversible hydrogen electrode (RHE) 557 rate equations 668 rhenium arsenide 462 rattling effect 463 – isostructural with Mo3Sb7 462

Rb2Ba6Sb5OH crystal structures 505 rhenium nitrides ReNx 269 RbH5 rhodium 552 – interpretation 50 rhombicosidodecahedron 85

Rb13 icosahedra 144 R-phase 45 Rb+ ions 588 R-value 147

Rb9O2 and Cs11O3 clusters Rietveld refined Ag-rich phase 45 – in alkali metal suboxides 143 Rietveld refinement technique 713

Rb9O2 clusters 142, 143, 144 rigid band model 20, 21 Rb6O octahedra 144 ring size distributions Rb/O system 147 – in glassy silica 112

reaction temperature 681 – in glassy SiO2, and binary sodium silicate reactive molecular nitrogen 253 glasses 126 Index 775

ring structures Sb2-Sb2 bonds 460 – motifs in tetrahedral network glasses 98 Sb2Te3 – postulated for modified borate glasses 126 – superlattices of 456 RKKY. See Ruderman Kasuya Yoshida (RKKY) scanning probe spectroscopy 606 Rochelle salt Sc DOS curve 64 – potassium sodium tartrate 653 scheelites 365, 368 rocksalt 484 schematic decomposition

– -type group 3, 285 – of Li80Ba39N9 structure into Li13,Ba4,Ba6N, – -type phase Mo1xNbxN 285 and Ba5N6Li12 fragments 154 – -type UN 262 Schrödinger equation 2, 4

– phase 741 Sc3InN 278 – structure 581 ScIr formation 63

3R (AgCrO2) structure 586 ScNbN2 327 R2Ti2O7 370 Sc–Cu system 61 rubidium 141, 143 ScTaN2 327 rubidium Rochelle salt 653 secondary alcohols, enantiomeric rubidium suboxides 141, 143 configuration 428 Ruddlesden-Popper phases second-order Jahn–Teller (SOJT) effect 509 – crystal structures of 245 second-order optical nonlinearity 719 Ruddlesden–Popper-type manganese second order J–T (SOJT) 168 oxides 599 Seebeck coefficients 425, 438, 448, 456 Ruddlesden–Popper-type perovskite Seebeck effect 456 oxides 512 – used in spacecrafts 456 Ruddlesden–Popper oxide 590 selenide systems 408 Ruddlesden–Popper phases 244, 588 self-propagating high-temperature

Ruddlesden–Popper phase Sr3Ti2O7 324 synthesis 399 Ruddlesden–Popper series 602 self-propagating high-temperature synthesis – members, structures of 577 (SHS) 399 Ruddlesden–Popper structures 512 semiconducting behavior 530 Ruderman–Kittel–Kasuya–Yoshida (RKKY) semiconductive-to-metallic transition interaction 603 424 Ru sublattice 176 semiconductors 455, 458, 532, 670 rutile and related structures 181 – technology 608 – binary oxides 181 semiempirical parameters 4

– other forms of TiO2 and MnO2 187 semi-empirical relation 111 – site-ordered rutiles, trirutile structure and SEM images of Cu particles 392 columbite 183 sensory organelles 722 – structures compositionally related to rutile, shell of centered 1/1 Mackay-type hollandites, and others 184 approximant 84 rutile (TiO2) structure 182 Shubnikov–de Haas effect 610 R6WO12 Shubnikov–de Haas oscillation 598, 610 – thermal ammonolysis reaction of 374 S-doping 680

R14W4O33 Si-O-B linkages 115 – thermal ammonolysis reaction of 374 Si-O-Si bond angle distribution 111

R6WO12 tungstates – functions 110 – preparation of signal-to-noise ratio 484 –– amorphous citrate method 372 Si-variants 684

silica glass (amorphous SiO2) 740 s silicate 95 saline hydrides 477, 479, 480 simple Hückel (sH) 5 sample size 680 simple perovskite oxides satellite positions 74 – typical charge combinations of 222 saturated magnetization 415 simple perovskites 230 776 Index

– group–subgroup relationships of space solid state ionics 665 groups 228 sol–gel system 117 single chain magnets (SCM) 716 sol–gel technique 117 single crystal X-ray diffraction (SXRD) 577 solubility 437, 494, 675 single-chain magnet behavior 717 sonochemical reactions 389 single-chain magnets 717 sonochemical synthesis 385

single-crystal sample of SrCo12O19 – of Cu and Ag chalcogenides 389 – resistivity 607 sonochemistry 389 single-crystal X-ray 737 space charge effects 688 single-molecule spintronics 719 space group “family tree” for double perovskites ´ single-walled carbon nanotube (SWNT)-array A2BB O6 204 double helices 550 space group “family tree” for perovskites with a single molecule magnets 716 single B-site ion based on Glazer’s octahedral single molecule magnets (SMM) 716 tilt systems 200 single tetrahedron inscribed in a cube 630 space group symmetry, dependence, of singlet–singlet ground state system 634 Brownmillerites on 208 singlet–singlet systems 633 specific capacitance 554 sintering 440 specific heat 631 sinter metal boride powders 439 spectroscopic techniques 532 site-ordered double perovskites 203 sphalerite 362 site-ordered perovskites 205 spin crossover (SCO) 714 site-selective values extracted from 124 spin delocalization 705 site preference and magnetic properties 412 spin echo double resonance (SEDOR) 108

sketches of different bonding situations, with spinel AB2O4 metal-rich compounds 158 – showing edge-sharing octahedra of B-sites skewness 20 and A-site tetrahedra 213 Slater determinants 49 spinels 213, 626 Slater-type orbital (STO) 5 spinel structure 627 Slater model 654 spin frustration 637 smart paper 746 spin-based electronics 718 sodium ion distributions 120 spin-glass-like behavior 636

sodium oxotungstate 268 spin-liquid phase of ZnCr2O4 629 sodium silicate glasses 123 spin-orbit-lattice coupling 637 soft actuators 710 spin-Peierls transition 627 soft mode theory 655 spin-polarized conduction electrons 232 solid electrodes 669 spin-state switching solid electrolyte 364 – ultrafast light-induced 715 – for fuel cells 365 spin-valve devices 719 – for gas sensors 365 spin-valve-type magnetoresistance 603 solid electrolytes 669, 684 spin ice 624 solid-state chemistry 362, 665, 669, 685, 709 spin ice compounds 629

solid-state metathes 252 – Ho2Ti2O7 and Dy2Ti2O7 629 solid-state metathesis 257 spin injection 719 solid-state NMR experiments 120 spin liquid 620

Solid-state NMR results on B2O3–SiO2 glasses spin–lattice complex 628 as a function of glass composition 116 spin–lattice coupling 627, 628 solid-state NMR spectroscopies 132 spin–spin interaction 704 solid-state reactions 392, 398, 440, 502, 572, spinodal decomposition 406 668, 689, 692 spin polarization 705 solid-state sciences 735 spin quantum number 705 solid-state structures 6 spins, artificial magnetic fields and monopoles solid–solid interfaces 689 in spin ice 618 solid solution system 410 spin transitions 714 Index 777 spintronics 595, 609 structural order in glasses, general concepts spontaneous polarization 650 of 95 spontaneous strain 650 structural transition temperature 502 square-planar coordination 322 structure field map for brownmillerites 209

Sr(Al1xGax)4 lattice parameter 534 structure field map for stability of pyrochlore Sr0.53Ba0.47[CuN] 296 structure 3+ 4+ Sr6[CuN2][Cu2N3] – TMO with the A /B combination 191 – crystal structures of 292 structure-dependent energy of atomic III II Sr8[Fe N3]2[Fe N2] 299 arrangement 34 Sr10[FeN2][Fe2N4]2 structure maps 744 – crystal structures 299 structure–bonding–property relations 522

Sr3GaSb3 468 structure prediction diagnostic software – crystal structures of 468 (SPuDS) 228

Sr2[Li(M1xLix)N2] 294 structure types for TMO 169 Sr[LiN] 293 – binary oxides 169

Sr2[LiNCoN] 293 – NaCl or rock salt 169 Sr2(Li4N2[Li1xNixN]) 295 – ternary and more complex oxides, with Sr1xBaxGa2 lattice parameter 536 ordered-rock salt structure 172 Sr1xGa2+3x, crystal structure, cut out μ3 acidity model 62 526 μ3-neutralization 64 III II Sr8[Mn N3]2[Mn N2] 302 suboxide hydrides 504 Sr8[MN3]2[MN2] 299 suboxides, and other low-valent species 139 Sr8[MnN3]2[FeN2] 299, 300 suboxides of lithium and sodium 141 Sr–Fe–N system 299 substitution center (SC) 537 SrTe nanocrystals 456 successive phase transitions

Sr[TiN2] – in quasi-one-dimensional sulfides ACu7S4 – crystal structures 324 (A= T l, K, Rb) 423

SrTiO3 658 successive shells – structure parameters of 227 – of Tsai-type approximants 87

SrTiO3-based oxides 507 sulfides 18 Sr4Ti3O10 structure 574 sulfur 13 SrVO2H crystal structures 512 – content 13 stacking sequence for Li2ReO3 176 supercapacitor (SC) 553 stacking sequence of O-Li-O-Li/Sn-O superconducting copper oxides 161

layers in β-Li2SnO3 structure 175 superconducting region 501 stacking sequences 738 superconducting temperature 420 steady-state electrical transport 683 superconducting transition 420 steric strain 57 – temperature 502 stoichiometric compounds 141 superconductivity 384, 385, 388, 420, 423, 501, stoichiometry 366, 373 505, 571, 573, 590, 607 Stoner ferromagnetism 608 – in quasi-one-dimensional compound

Stoner theory 609 InxNb3Te4 418 STP transition metal element crystal structure superconductor 438, 443, 501 type 22 super-exchange interaction 605 strain effects 637 superionic conductors 670, 681, 684 strong-emissive Au NCs 548 superionic dissociation 668 strontium hydride 493 superionic situation 682 structural complexity 571 superionic transitions 681 structural distortion angle 543 superlattice reflections 421 structural energetic stabilization energy 34 superlattice structures 533, 537 structural energy difference theorem 25 superparamagnet 716 structural families, derived from ABO3 superparamagnetic perovskites 202 – maghemite nanoparticles 721 778 Index

surface reaction kinetics, analysis of 691 tetragonal phases 283 surface spin-disorder 712 tetrahedral coordination 309 switching 735 tetrahedral voids symmetry-breaking 38 – order patterns of 312 synchrotron-quality X-ray diffraction tetrahydridoborates 440 739 tetrathiafulvalene (TTF) 659

synchrotron X-ray diffraction studies ThB4 (UB4) structure 446 – on glassy P2O5 115 ThCr2Si2 structure 11 synergism 40 thermal ammonolysis 369 – between the nearly free electron and tight- thermal analysis 140, 522, 589 binding models 42 thermal annealing 522, 739

– Cu5Zn8 40 thermal conductivities 438, 458, 466, 471, 528, – Li8Ag5 42 529 system Mn-Si-V 80 thermal destiny 680 thermal destiny, of an ionic crystal 681 t thermal lattice conductivity 528

Ta-O octahedron in CoTa2O6 184 thermally regenerative electrochemical Tamann’s rule 680, 681 cycle 723

Ta3N5 thermally regenerative electrochemical cycle – crystal structure 266 (TREC) 723 Ta–B system 440 thermal transport Ta–S compound 13 – vacancy disorder, effect of 746 Ta–S phases 13 thermodynamic stability 478, 481 Ta–Ta antibonding states 13 thermoelectric materials 522, Ta–Ta bonding 13 528, 603 Ta–Ta interactions 13 – alkali metal antimonides 457

Ta3N5.NaxTa3N5 326 thermoelectrics 456 tantalum-centered tantalum hexagonal – efficiency of 456 antiprisms 80 – thermal conductivity of 456

tantalum oxynitride 372, 376 θ-Mn6N5 269 Ta6S5 compound 13 thin films 456 Ta6S5 phase 14 2 H (CuAlO2) structure 586 Ta/V-Te quasicrystals 80 T holes 165 T-O-T bond angles 113 thorium 262 tellurides 456 three-cation coordination polyhedra in ´ tellurium AA 2BO7 weberites 196 – toxicity of 472 Ti, binary perovskite nitride 278 temperature dependences of electrical TiCoSb resistivity 424 – crystal structure of 465 temperature hysteresis 605, 606 tight binding-based structure maps 27 temperature programmed desorption tight-binding bonding models 40 (TPD) 559 tight-binding energy eigenvalues 41 ternary antimonides 464–471 tight-binding-based energy 41 – without Sb -Sb bonds 465 tight-binding theory 27 – with Sb-Sb bonds 469 tight-binding theory, emerging directions ternary azidometalates 251 in 48

ternary B2O3–SiO2–GeO2 glasses 115 tilt systems among known perovskites with a ternary ionic hydrides 494 single B-site ion, distribution of 201

ternary nitridometalates Ti21Mn25 structures 65 – tetrahedral anions 318 TiSb2 459 ternary systems 87, 95 – crystal structures of 459

ternary transition metal 18 TiSex, phase diagram of 404 tetragonal Nb4N5 265 titanate oxides 658 Index 779 titanate perovskites transition metals 63, 326, 361, 435, 440 – temperature dependence of dielectric – nitridometalates of 286, 332 constant 658 – structures 63 titanium 438 – tight-binding energies 22 – diboride 443 transition/rare earth metals titanium niobium containing oxides 589 – binary nitrides of 258 titanium oxyhydrides 509 transition temperature 408, 420,

TlCu7S4, schematic crystal structure 423 501, 590 TM ions 167 transmission electron microscopy (TEM) 419, TMO catalysts 163 606, 739 TMO with bixbyite structure 190 transparency 6

TMO with columbite structure 185 transparent phases Ca2[ZnN2] 290 TMO with ilmenite structure 179 transport and transfer 682 TMO with trirutile, P42/mnm structure 185 treasure map 746

T–E bonding 54, 55 triclinic Sr10[FeN2][Fe2N4]2 299 T–E compounds 55 triethylphospine 590 T–E intermetallic compounds 51 triglycine sulfate 645 T–T bonding 54 triglycine sulfate (TGS) T–T contacts 54 – P–E loop 646 III tolerance factor 224, 514 trigonal Li24[Mn N3]3N2 304 toluene 551 Triple-quantum (TQ-) MAS-NMR spectrum of top of the valence band (TVB) 546 glassy B2O3 105 topotactic oxidation 231 triple perovskites 239 total energies 18, 25, 26, 58, 62 triplet state 703 total number of P–O–Al linkages nP–O–Al as trirutile structure, AB2O6 184 extracted from 117 tritium 477 tracer diffusion 684 truncated icosahedron 82, 87 transition elements 45, 161 Tsai-type approximant 87 transition-metal phthalocyanines 719 2/1 Tsai-type approximant, arrangement of transition metal 13, 54, 462, 502, 581 truncated icosahedra in 88 – interact with the filled low-lying d orbitals 62 Tsai-type cluster 86 – oxidation states and valence electron T sublattice orbitals 55 configurations 49 tubular furnace transition metal (T) 51 – nitridation of 370 transition metal atoms 463 tunable metal ion 556 transition metal borides 449 tungstates transition metal cations 234, 581 – thermal nitridation of 374 transition metal chemistry 140 tunneling magnetoresistance (TMR) 606 transition metal compounds two-phase mixture 606 – tight-binding derived energies 29 two-step electrosynthesis method 555 transition metal d orbitals 8 – band 13 u transition metal elements 13, 27, 39 UB4 structure 447 transition metal (T) elements 61 UB12 structure 448 transition metal-based CsCl-type phases 27 UB12 with boron atom cube-octahedra transition metal intermetallic phase structure 449 formation 63 ultrathin film (UTF) 546 transition metal ions 166, 588, 645 uniaxial ferroelectric 647 transition metal MAX nitrides 281 unit cell 527 transition metal oxide (TMO) 161, – 2/1 approximant 83

506, 512 – of Ba6N
Na10 149 transition metal oxyhydrides 502, 507, 513 – constants and cell volumes for binary TMO transition metal positions 77 –– with Al2O3 structure 178 780 Index

– constants, for binary TMO oxides with the void volumes 741 2+ 3+ CaF2 structure 188 V /V ions 180 – of doubly ordered double perovskite

NaLaMnWO6 205 w – of FeTiO3 179 Wannier analysis – of γ-LiFeO2 173 – of H-based bands 50 – of La0.33NbO3 206 Wannier function 1, 48– 50 – of LiBa2N, increasing sizes for N, Li, and water Ba 153 – photooxidation 378

– Li8Ba12N6
Na15 with Li8Ba12N6 clusters 155 – photoreduction 378 – Li4MgReO6 176 water-in-oil microemulsion technique 712 – Li3Mg2RuO6 176 wave function 4 – Li2Ti2O4 173 wave vector 421 – NbO unexpected SQP coordination of WC-type structure 265 Nb2+(4d3) 171 weak-emissive Au NCs 548 + – NdTiO3 (Pnma) a b a 201 weak (Anderson) localization 598 – suboxometalate Cs9InO4 and coordination of weberites 195 5 InO4 ion by Cs atoms 148 Weiss temperature 413 urea route [WN2N2/2] tetrahedra build six-membered – using halides (MxCly+(NH2)2CO)/oxides rings 316 ´ (MxM yOz+(NH2)2CO 253 Wolfsberg–Helmholz approximation 6 Woodward–Hoffmann rules 1 v Wurtzite-type structures 285 vacancy 684 Wyckoff symbols 189 – defects 741

vacancy-ordered rock salt-type Ta4N5 266 x vacancy-ordered structures 406 (XAl-LDH/PAA)n-CO2: – in binary MX MX2 system 402 – schematic illustration of 560 vacancy-ordering 404 X-ray and neutron diffraction 94 vacancy ordered brownmillerite structure x-ray diffraction 404, 483, 522 (I2mb) 207 – analysis 426 valence electron concentration (VEC) 18, 23, – data 259, 446 51, 522, 523 x-ray fluorescent holography experiment 609 valence electrons 547 X-ray machine collection factors 30 valence states 222 X-ray/neutron diffraction 132 vanadium octacyanoniobate ferrimagnet X-ray photoelectron spectroscopy 94 724 X-ray scattering factors vanadium oxyhydrides 512 – of 1/1 quasi-crystalline Bergman phases and Van’t Hoff plot 483 Jones zones 46 van der Waals forces 738 XMCD measurements 275 van der Waals gap 268 XRD method. 395 van der Waals interactions 459, 544, 703 XRD pattern of

vaporization 140 – CuInSe2 388 V-V bond distances 183 – Cu1.96S 387 Vector spins 617 – CuSe2 387 versatile materials platform 746 – tetragonal Cu1.96S 386 vertex-sharing tetrahedra 309 – infinite chains 316 y

vertex-sharing tetrahedral 317 YBa2MnO5 and YBa2Cu3O7 structures 210 vibrational spectroscopy 94 Yb5In2Sb6 Villain model 618 – crystal structures of 470

virial theorem 3 Yb9Mn4+xSb9 Vogel Fulcher’s formula 661 – crystal structure of 469 Index 781

YCoC-type structure 293 ZFC–FC curves of BTFO films measured under ytteribium dihydride 499 different magnetic fields 635 yttrium–barium–copper oxide 675 zigzag Au chains 330

Y6WO123xN2x oxynitride powders zinc phthalocyanine (ZnPc) 562 – diffuse reflectance spectra of 375 Zintl concept 8 Zintl electropositive/electronegative atom z ratios 27 Zeeman effect 598 Zintl phases 2, 14, 525, 526 zeolites 572 Zintl ZE3 compounds 28 zero band gap 611 zirconium 159 zero bits 741 – metal 500 zero-energy Landau levels 611 – oxides 371 zero-field cooling (ZFC) 288 Zn corrosion 692 zero-field resistance 595 ZnCr2O4, spin structure 628 zero standard reaction free energy Zr d orbitals 18

682 Zr3Er4O12 ζ-phase 270 – nitridation 366 ´ ζ(ζ )-Mn2N 268 Zr2ON2 366