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Solid Compounds of Transition Elements

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IWIS-mf— 10/rl VIII. International Conference of Solid Compounds of Transition Elements ABSTRACTS April 9-13 1985 Vienna /Austria PREFACE This volune contains the collected extended abstracts of the invited plenary lectures and of the contributed papers (short oral presentations or posters) accepted for presentation at the VIII International Conference on Solid Compounds of Transition Elements to be held in Vienna, April 9^-14^, 1985. The contributions are numbered in the order of the conference program (PL... plenary lecture, 0... oral contribution, P... poster). The posters are grouped to poster sessions as indicated by the first number following "P". The subdivision into A and B has rather technical reasons. For various reasons it was not possible to assign a single topic to each session. It was attempted, however, to assemble related papers in groups. The extended abstracts presented in this volune are photo-copied from the originals sent by the authors. We hope that this volune may help the participants as a guide for a most profitable scientific impact of the conference and as a valuable documen- tation. We anticipate, however, that the authors of the contributions will publish their papers in more details in appropriate scientific journals. K.Komarek H.Boller A.Neckel Vienna, March 1985 INTERNATIONAL ADVISORÏ COfUTTEE E.F. Bertaut (Grenoble) H. Nowotny (Vienna) R. Fruchart (Grenoble) E. Parthé (Geneva) J.B. Goodenough (Oxford) A. Rabenau (Stuttgart) F. Grjfovold (Oslo) S» Rundquist (Uppsala) F. Jellinek (Groningen) A. Hold (Providence) LOCAL ORGANIZING COttOTIEE Chairman: V.L. Komarek Vice-Chairmen: H. Boiler and A. Neckel Members: R. Eibler, P. Herzig, K. Hiebl, H. Ipser, P. Rogl, W. Schnöll, C.J. Schuster, K. Schwarz, P. Terzieff, P. Weinberger, E. Wimner PATRONAGE Vizekanzler und Bundesminister für Handel, Gewerbe und Industrie Dr. Norbert Steger Bundesminister für Wissenschaft und Forschung Univ.-Doz.Dr. Heinz Fischer Grateful acknowledgement is made for financial support of the Conference: Bundesministerium für Wissenschaft und Forschung Österreichische Forschungsgemsinschaf t Bundesministeriun für Handel, Gewerbe und Industrie Fachverband der chemischen Industrie Österreichs Our special thanks are due to Mr. Theodor Kery, Landeshauptmann (Governor) of Burgenland for his invitation to the reception at the Esterhazy Castle in Eisenstadt und to Dr. Helmut Zilk, Lord Mayor of the City of Vienna, for his invitation to the reception in the Town Hall. SPONSORS Sponsorship has been granted by the international organisations IUPAC and IUPAP. CONTENTS PLENARY LECTURES PL 1 TERNARY TRANSITION METAL CHALC06ENIDES WITH FRAMEWORK STRUCTURES AND THE CHARACTERIZATION OF THEIR BONDING BY MAGNETIC PROPERTIES W. BRONGER PL 2 INTERCALATION REACTIONS OF TRANSITION METAL COMPOUNDS VIA ELECTRON/ION/TRANSFER. R. SCHOELLHORN PL 3 ELECTRON MICROSCOPY AND DIFFRACTION OF MODULATED STRUC- TURES J. VAN LANDUYT PL 4 ALL ELECTRON LOCAL DENSITY THEORY OF TRANSITION METAL COMPOUNDS AND THEIR SURFACES A.J. FREEMAN PL 5 ORDER AND DISORDER IN TRANSITION METAL CARBIDES AND NI- TRIDES: EXPERIMENTAL AND THEORETICAL ASPECTS C.H. DE NOVION PL 6 SYNTHESIS AND THERMODYNAMICS OF NONSTOICHIOMETRIC RARE EARTH COMPOUNDS UNDER EXTREME CONDITIONS E. KALDIS PL 7 RECENT DEVELOPMENTS IN SOLID MAGNETISM WITH SPECIAL REFLRLNCE TO TRANSITION METAL COMPOUNDS E.P. WOHLf-ARTH PL 8 CRYSTAL CHEMISTRY OF TRANSITION METAL BORIDES YU.B. KU2MA PL 9 STRUCTURE, DEFECTS AND PROPERTIES OF SOME REFRACTORY BORIDES T. LUNDSTROEM PL10 NEW EXAMPLES OF CLUSTERS, EXTENDED METAL-METAL BONDING AND INTERSTITIAL DERIVATIVES JOHN D. CORBETT CONTRIBUTED PAPERS ** 0 1 THE «_ TRANSITION IN PURE AND DOPED FeS : PHYSICAL AND STRUCTURAL ASPECTS <L CQLLi!!!. *.F- GARDETTE, AND F. KELLER-BESREST 0 2 HIGH PRESSURE X-RAY DIFFRACTION STUDY ON p-FeS2, m-FeS2 AND «nS2 UPTO 348 KBAR It CHAHQPADHYAY, H. FJELLVAG, AND H.G. VON SCHNERING 0 3 CRYSTALS GROWTH, CHARACTERIZATION AND SOME PHYSICAL PROPERTIES OF RuS2 HATEM EZZAOUIA, JONATHAN FOISE, AND OURI GQROCHOV 0 4 IN-SITU X-RAY CHARACTERIZATION OF THE INTERCALATED ZIRCONIUM DISELENIDE Li(x)ZrSe2 <L LEVY-CLEMENT, J. RIOUX, W.R. MCKINNON, ANO J.R. OAHN 0 5 CURRENT TRANSPORT IN NIOBIUM TRISELENIDE BY CHARGE DENSITY WAVES !L SEEtiER, A. PHILIPP, AND W. MAYR 0 6 THE M7C3 (M=(Fe,Cr)) METAL-CARBIDES: A HIGH RESOLUTION ELECTRON MICROSCOPY STUDY OF A TWO-DIMENSIONAL BINARY ORDERING SYSTEM sL !5AHY, D. VAN GYCK, J. VAN LANDUYT, AND S. AMELINCtfX 0 7 TRANSITION METAL CARBIDE/-BORIDE PHASE BOUNDARIES, KEY FOR WEAR RESISTANT MATERIAL DEVELOPMENTS H. HOLLECK 0 8 HYDROLYSIS OF CARBIOES OF TRANSITION METALS li dAJEK, P. KAREN, AND V. BROZEK 0 9 ARE FIRST AND SECONO NEIGHBOUR PAIRWISE INTERACTIONS RELEVANT TO ANALYSE THE STABILITY OF ORDERED SUBSTOICHIOMETRIC CARBIOES AND NITRIDES? J.P. LANOESMAN, G. TREGLIA, P. TURCHI, AND F. DUCASTELLE. 010 EFFECTS OF DISOROER ON THE SUPERCONDUCTING TEMPERATURE OF CUBIC MoN D.A. PAPACONSTANTOPOULOS, AND W.E. PICKETT 011 EFFECT OF D-BANO MIXING IN Hn-TRANSITION METALS SPIN- GLASSES J«.Jt ilAySER, ANO J.V. WASZCZAK ** Names of the author(s) who 1nte/id(s) to present the paper at the conference are underlined. 012 ON THE CHROMIUM MAGNETIC MOMENTS X. OUOET 013 MAGNETIC ORDERING IN INTERMETALLICS OF THE ThCr2Si2 TYPE J. LECIEJEWICZ, AND A,. SZYTULA 014 MAGNETIC AND ELECTRONIC PROPERTIES OF THE tu(l-x)La(x}S SOLID SOLUTION FROM (151}Eu MOESSBAUER SPECTROSCOPY JL!L SANCHEZ, J.M. FRIEDT, K. WESTERHOLT, AND H. BACH 015 ON THE PHYSICAL PROPERTIES OF SEVERAL M2Mo6X5 COMPOUNDS (H = GROUP IA, GROUP IIIA METAL; X = Se, Te) O.M. TARASCON, Ft 3^ DI SALVO, AND J. V. WASZCZAK 016 TRANSMISSION ELECTRON MICROSCOPIC INVESTIGATION OF V5Si 3 PRECIPITATES IN V3Sf (A15 STRUCTURE) A.BEN LAMINE, FA REYNAUD, AND J.P. SENATEUR 017 PREDICTION OF THE IDEALIZED COMPOSITION OF COMPOUNDS WITH CENTRED TRIGONAL PRISMS IN RE - Ni - Si SYSTEMS ii. yyI, AND E. PARTHE 018 GROWTH SIMULATION OF BORIDE COMPOUNDS S.i HAMAR-JHIBAULT, AND R. HAMAR 019 CRYSTAL CHEMISTRY, STABILITY AND ORDER IN TERNARY METALLIC PNICTIDES R. MADAR, E. DHAHRI, P. CHAUDOUET, J.P. SENATEUk, R7 FKUCHART, AND B. LAMBERT 026 INVESTIGATIONS INTO CRYSTALLINE AND AMORPHOUS COPPER - ARSENIC - CHALCOGENIDES R. BLACHNIK, AND G. KURZ 021 STRUCTURAL AND MAGNETIC PHASE DIAGRAM FOR THE MnAs - CrAs SYSTEM H. fJELLVAG, AND A. KJEKSHUS 022 STRUCTURE AND BONDING OF TRANSITION METAL CARBIDES AND HYDRIDES J. HAUCK 023 INTERBAND DIELECTRIC RESPONSE IN TRANSITION METAL HYDRIDES M. FLIYOU, R. RIEDINGER, AND M..A.. KHAN PI A I STRUCTURAL AND MAGNETIC PROPERTIES OF COBALT QALLIUM SULFIDES: ot - CoGa^ and V-CoGa^ E. AGOSTINELLI, L. GASTALDI, H.6. SIMEONE, AND S. VITICOLI PI A 2 PHASE RELATION AND AGING EFFECTS IN Fe(l-x)Co(x)S SYSTEM L. BARTHELEMY, AND C. CARCALY PI A 3 PHYSICAL PROPERTIES OF THE SOLID SOLUTIONS TKu(2- x)Fe(x), 8<x<8.58 R. BERGER, C.F VAN BRUGGEN, ANO Ft JELLINEK PI A 4 STRUCTURAL CHARACTERIZATION OF BULK AND THIN FILM PHASES OF Ni(l+x)Te2 (0<=x<=l) SURAJ BHAN, ANO MRITYUNJAYA SINGH PI A 5 THREE-NUCLtAR Ta-CLUSTERS IN THE COMMENSURATE CDW-STATES OF 2H-TaS2 AND 2H-TaSe2 L.Byj.2i A- LERF, ANO S. SAIBENE PI A 6 ELECTROOEPOSITED TUNGSTEN SELENIDf FILMS: STRUCTURAL, OPTICAL AND ELECTRICAL CHARACTERIZATION. S.CHANDRA, AND S.N. SAHU PI A 7 ELECTRIC CONDUCTIVITY OF AgCrTiS4 AND AgCrZrS4 Z. CYBULSKI PI A 8 STRUCTURAL ANO MAGNETIC STUDY OF THE Cr2S3-Ga2S3 SYSTEM. L. GASTALUI, 5. VITICOLI, J. FLAHAUT, M. GUITTARD, A. TOMAS, AND M. WINTENBERGER PI A 9 PHYSICAL PROPERTY CHANGES OF (T,M)(l+x)Nb(3-x)Sel8 WITH T=Fe, Cr ANO M=Nb, Ti H. GRUBER PI A18 MAGNETIC PROPERTIES OF NON-STOICHOMETRIC T]Fe2Se2 . HAEGGSTROEM, H.R. VERMA, S. BJARMAN, AND 7 BER6ER PI All NEW TERNARY CHALCOGENIDES OF THE COINAGE METALS WITH THALLIUM(I) OR ALKALI METALS KURJ Qi. KLEPP PI A12 FAR-INFRARED AND X-RAY INVESTIGATIONS ON MIXED TRANSI- TION METAL OICHALCOGENIDES WITH SEMICONDUCTING/METALLIC BEHAVIOUR G. KLICHE PI A13 FAR-INFRARED REFLECTION SPECTRA OF PYRITE AND MARCASITE TYPE MANGANESE, IRON, AND PLATINUM GROUP CHALCIDES H.D. LUTZ, 6. SCHNEIDER, G. WAESCHENBACH, AND G. KLICHE PI A14 POLYSULFIDOAURATE(I) AND THIOAURATE(I): SYNTHESIS AND STRUCTURE OF AuS9(-), Au2S8(2-) AND Aul2S8{4-) <L MARBACHt AND J,, STRAEHLE PI A15 METASTABLE PHASES OBSERVED IN THE SYSTEM Ga2S3-MnS M.P. PARDO, AND Jt FLAHAUT. PI A16 HYURATED LAYERED PHASES M(x)H20(y)CrS2 .(M...ALKALI, ALKALINE EARTH METAL) DERIVED FROM 2H- AND 3R- K(x)H28(y)CrS2 BY TOPOTACTIC ION EXCHANGE R. QUINT, H. 6OLLE.R, ANO H. BLAHA PI A17 HYPERFINE SPECTROSCOPIC STUDY OF POLYMORPHIC PHASE TRANSITIONS IN TaS2 AND TaSe2 S. SAIBENE, At LEKF, AND T. BUTZ PI B 1 INELASTIC NEUTRON SCATTERING AND LATTICE DYNAMICS OF HfSe2, Sn$e2 AND TiS2 Qt SCHAERLI, W. BUEHRER, AND F. LEVY PI B 2 MAGNETIC AND THERMOELECTRIC PROPERTIES OF SINGLE CRYSTAL CoTe AND NiTe tL SCHICKEJANZ,. P.. J.ERZIEFF, ANO K.L. KOMAREK PI B 3 WSe2 HOMO- ANO HETEROJUNCTIONS EL SPAEH, M.CH. LUX-STEINER, M. OBERGFELL, AND E. BUCHER PI B 4 LATTICE INSTABILITIES IN THE PSEUOOBINARY SYSTEM InMo6S(8-x)Se(x) JI.53^ JARASCON, F. J. DI SALVO, AND J.V. WASZCZAK PI B 5 FIRST EXAMPLE OF (MO3SE3) CLUSTERS IN SOLUTION J.M. TARASCON, F.J. 01 SALVO, C.H. CHEN, P.J. CARROLL, M7"WALSH7"AND"L. RUPP PI B B ON THE VANADIUM - TELLURIUM PHASE DIAGRAM »I IP.SER.. AND E. WACHTEL PI B 7 CRYSTALLOGRAPHIC AND MAGNETIC STRUCTURE OF Tl-Fe-S COMPOUNDS D. WELZ, P. DEPPE, M. ROSENBERG, H. SABROWSKY, AND W. SCHAEFER PI B 8 CHANGES IN RAMAN SPECTRA OF (TaSe4)2I INDUCED BY THE PEIERLS TRANSITION A,. ZWIÇK,. ÇLA.. RENUÇÇI, P. GRESSIER, AND A. MEERSCHAUT PI B 9 THE PYROCHLORES Pb2M0.5Sbl.506.5 (M: Al, Se, Crr Rh) C.
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    nanomaterials Article Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates Yurii N. Zhuravlev 1 and Victor V. Atuchin 2,3,4,* 1 Institute of Basic Sciences, Kemerovo State University, 650000 Kemerovo, Russia; [email protected] 2 Research and Development Department, Kemerovo State University, 650000 Kemerovo, Russia 3 Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, 630090 Novosibirsk, Russia 4 Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, 630090 Novosibirsk, Russia * Correspondence: [email protected]; Tel.: +7-(383)-3308889 Received: 22 October 2020; Accepted: 8 November 2020; Published: 17 November 2020 Abstract: Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg(CO3)2, CdMg(CO3)2, CaMn(CO3)2, CaZn(CO3)2 in the structure of dolomite; BaMg(CO3)2 in the structure of the norsethite type; and CaCO3, SrCO3, BaCO3, and PbCO3 in the structure of aragonite were calculated. Infrared absorption and Raman spectra were compared with the known experimental data of synthetic and natural crystals. For lattice and intramolecular modes, linear dependences on the radius and mass of the metal cation are established. The obtained dependences have predictive power and can be used to study solid carbonate solutions. For trigonal and orthorhombic carbonates, the linear dependence of wavenumbers on the cation radius RM (or M–O distance) is established for the infrared in-plane bending mode: 786.2–65.88 R and Raman in-plane stretching mode: 768.5–53.24 R , with a · M · M correlation coefficient of 0.87.

  • NEVADA's COMMON MINERALS (Including a Preliminary List of Minerals Found in the State)

    UNIVERSITY OF NEVADA BULLETIN -- --- - - -- - -- ---- - -- -- - VOL.XXXV SEPTEMBER 15,1941 No. 6 -- - --- -- - GEOLOGY AND MINING SERIES No. 36 NEVADA'S COMMON MINERALS (Including a Preliminary List of Minerals Found in the State) By VIXCENTP. GIANELLA Department of Geology, Mackay School of Mines University of Nevada PRICE 50 CENTS PUBLICATTONOF THE NEVADASTATE BUREAU OF MINES AND THE MACKAYSCHOOL OF MINES JAY A. CARPENTER,Di~ector 374 CONTENTS PAGE Preface......................................................................................................... 5 PART I Introduction. .................................................................................................. 7 Selected bibliography . 8 Origin, .occurrence, . and association. of minerals .................................... 10 Prlncspal. modes. of origsn .................................................................. 10 Crystallization of minerals.......................... .... ............................ 10 From fusion ................................................................................. 10 From solution .............................................................................. 11 From vapor .................................. .... ............. 11 Minerals of metamorphic. rocks............... ........................................ 11 Contact metamorphic minerals........................................................ 12 Pegmatites ............................................................................................ 12 Veins ....................................................................................................

  • Standard X-Ray Diffraction Powder Patterns

    NBS MONOGRAPH 25—SECTION 4 Standard X-ray Diffraction Powder Patterns U.S. DEPARTMENT OF COMMERCE NATIONAL BUREAU OF STANDARDS THE NATIONAL BUREAU OF STANDARDS The National Bureau of Standards is a principal focal point in the Federal Government for assuring maximum application of the physical and engineering sciences to the advancement of technology in industry and commerce. Its responsibilities include development and mainte- nance of the national standards of measurement, and the provisions of means for making measurements consistent with those standards; determination of physical constants and properties of materials; development of methods for testing materials, mechanisms, and structures, and making such tests as may be necessary, particularly for government agencies; cooperation in the establishment of standard practices for incorporation in codes and specifi- cations advisory service to government agencies on scientific and technical problems ; invention ; and development of devices to serve special needs of the Government; assistance to industry, business, and consumers m the development and acceptance of commercial standards and simplified trade practice recommendations; administration of programs in cooperation with United States business groups and standards organizations for the development of international standards of practice; and maintenance of a clearinghouse for the collection and dissemination of scientific, technical, and engineering information. The scope of the Bureau's activities is suggested in the following listing of its three Institutes and their organizatonal units. Institute for Basic Standards. Applied Mathematics. Electricity. Metrology. Mechanics. Heat. Atomic Physics. Physical Chemistry. Laboratory Astrophysics.* Radiation Phys- ics. Radio Standards Laboratory:* Radio Standards Physics; Radio Standards Engineering. Office of Standard Reference Data. Institute for Materials Research.