standard X-ray Diffraction Powder Patterns ^v^iSection 10-Data for 84 Substances ^•2. — Howard E. Swanson, Howard F. McMurdie, Marlene C. Morris lliloise H. Evans, and Boris Paretzkin Assisted by Johan H. deGroot and Simon J. Carmel Institute for Materials Research -y.J National Bureau of Standards ' Washington, D.C. 20234 U.S. DEPARTMENT OF COMMERCE, Refer G. Peterson, Secretary NATIONAL BUREAU OF STANDARDS, Lawrence M. Kushner, AcUng Director, Issued November 1972 Library of Congress Catalog Card Number: 53—61386 National Bureau of Standards Monograph 25 Section 10—Data for 84 Substances Nat. Bur. Stand. (U.S.), Monogr. 25— Sec. 10,161 pages (Nov. 1972) CODEN: NBSMA6 For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402 (Order by SD Catalog No. C13.44: 25/Sec. 10). Price $2.00 CONTENTS Page Page Introduction 1 Zinc manganese oxide (hetaerolite), ZnMn20^ 61 Experimental patterns: Zinc tin oxide, Zn2Sn04 62 Ammonium aluminum sulfate, NH^AKSO^)^ 5 Calculated patterns: Ammonium copper bromide hydrate, (NH^)2CuBr^"2H20 .. 6 Barium bromide, BaBr2 63 Ammonium iodate, NH^IOj 7 Barium iodide, Bal2 66 Ammonium iron sulfate, NH^Fe(S0^)2 8 Boron oxide, B2O3 phase 1 70 Ammonium magnesium aluminum fluoride, NH^IVIgAIFg ... 9 Calcium iron silicate hydroxide, julgoldite, Barium bromide fluoride, BaBrF 10 Ca2Fe3Si30jo(OH,0)2(OH)2 72 Barium chloride fluoride, BaCIF 11 Calcium malate hydrate, CaC4H405-2H20 76 Barium sulfate (barite), BaSO^ (revised). 12 Cesium lithium cobalt cyanide, CsLiCo(CN)g 79 Cadmium ammine chloride, Cd(NH3)2Cl2 14 Chromium fluoride, CrFj 81 Cadmium fluoride, CdF^ 15 Cobalt ammine iodide, Co(NH3)gl3 83 Cadmium manganese oxide, CdMn^G^ 16 Cobalt fluoride, C0F2 85 Calcium chloride fluoride, CaClF 17 Copper ammine selenate, Cu(NH3)^Se04 87 Calcium platinum oxide, Ca^PtOg 18 Copper ammine sulfate hydrate, Cu(NH3)4SO^'H20 90 Cesium cadmium bromide, CsCdBrj (h-exagonal) 20 Copper uranium oxide, CuUO^ 93 Cesium manganese fluoride, CslVlnFj 21 Iron sulfate hydroxide, butlerite, FeS04(OH)-2H20 95 Holmium fluoride, HoF^ 23 Lithium aluminum, LigAI^ 98 Iron oxalate hydrate (humboldtine) FeC204*2H20 24 Lithiun selenide, Li2Se 100 Lead bromide fluoride, PbBrF 25 Lithium sulfide, Li2S 101 Lead fluoride iodide, PbFI 26 Lithium telluride, Li2Te 102 Lead oxide sulfate, PbjO^SO^ 27 Magnesium iron carbonate hydroxide hydrate, Lead tin oxide, Pb2Sn04 29 sjogrenite, MggFe2C03(OH),g-4H20, phase I 103 Lithium gallium oxide, LiGa02 31 Magnesium iron carbonate hydroxide hydrate, Lithium iodate, LilOj (tetragonal) 33 pyroaurite, MggFe2C03(OH)ig-4H20, phase II 104 Lithium oxalate, 112^20^ 34 Manganese fluoride, MnF2 105 Magnesium manganese oxide, IVlglV!n204 35 Mercury bromate, Hg(Br03)2 107 Magnesium nickel oxide, MgNi02 36 Mercury bromide, HgBr2 110 Magnesium tin oxide, Mg2Sn04 37 Mercury phthalate, CgH4(COOHg)2 113 Manganese oxide (hausmannite), MUjG^ 38 Molybdenum arsenide, MO2AS3 115 Manganese oxide (pyrolusite), beta, Mn02 39 Nickel bromide, NiBr2 119 Mercury amide chloride, HgNH2CI 40 Nickel fluoride, NiF2 121 Potassium magnesium fluoride, K2MgF4 42 Nickel yttrium, Ni3Y 123 Potassium magnesium selenate hydrate, Potassium oxide, K2O 125 K2Mg(Se04)2-6H20 43 Potassium seleniae, K2Se 126 Potassium nickel fluoride, K2NiF4 45 Potassium sulfide, K2S : 127 Potassium zinc fluoride, K2ZnF4 46 Potassium telluride, K2Te 128 Rubidium copper chloride hydrate, Rb2CuCl4*2H20 47 Sodium hydrogen phosphate, Na3H(P03)^ 130 Sodium calcium silicate, Na2CaSi04 48 Sodium oxide, Na20 134 Sodium lanthanum molybdenum oxide, NaLa(Mo04)2 48 Sodium selenide, Na2Se 135 Strontium aluminum hydroxide, Sr2Al2(OH)j2 50 Sodium silicate, beta, Na2Si205 136 Strontium aluminum oxide, Sr3Al20g 52 Sodium sulfide, Na2S 140 Strontium bromide fluoride, SrBrF 54 Sodium telluride, Na2Te 141 Strontium chloride fluoride, SrCIF 55 Strontium manganese oxide, SrMnO^ 56 (hexagonal)l Cumulative index to Circular 539, Volumes 1 through 10, Strontium manganese oxide, SrMnOj (cubic) 58 and Monograph 25, Sections 1 through 10 143 Zinc ammine chloride, Zn(NH3)2Cl2'- 59 Zinc cobalt oxide, ZnCo204 60 Cumulative mineral index 155 1x1 Errata Monograph 25 Section 5, pg. 12. The journal reference for Glasser and Dent Glasser (1963) should be J. Am, Coram. Soc. 46, 377. Section 8, pgs. iii, 135, 164, 166. On each page.change the subscript for silicon in the formula for meliphanite (sodium calcium beryllium aluminum fluoro- silicate). The silicon subscript should be 1.87. Section 9, pg. 36. In the 1st column of the table, line 15, 1.4287 should read 1.4096. Section 9, pg. 6. In the 3rd column of the table, line 9, the entry 320 should read 230. Section 9, pg. 1, column 2; 11th row of text from botton, Avogadro's number should read (6.02252x10") STANDARD X-RAY DIFFRACTION POWDER PATTERNS NBS Monograph 25, Sections 4 thru 10 are available from the Superintendent of Docu- ments, U.S. Government Printing Office, Washington, D.C., 20402 as follows; NBS Monograph 25, Section 4, 55 cents; Section 5, 55 cents; Section 6, 60 cents; Section 7, $1.50; Section 8, $1.50; Section 9, $1.25. Remittance from foreign countries should include an additional one-fourth of the purchase price for postage. (Order by SD Catalog No. C 13.44:25/Sec.-) Those wishing to be notified of future issues should send mailing address to the Government Printing Office. NBS Monograph 25, Section 2 and 3, and Circular 539 Volumes 1,2,5,8, and 10 may be obtained from Mr. Howard E. Swanson, Room A221, Materials Building, National Bureau of Standards, Washington, D.C. 20234. The following "out of print" copies may be obtained from the National Technical Information Service, 5285 Port Royal Road, Springfield, Virginia, 22151. These publica- tions will be identified with a "PB" number which must be used in ordering. The publications are $6.00 each hardcopy and 95 cents each microfische. Foreign countries should include an additional $2.50 for each hardcopy and $1.50 for each microfische for postage. NBS Publication Number PB Number Circular 539, Vol. 3 178 904 Circular 539, Vol. 4 178 905 Circular 539, Vol. 6 178 907 Circular 539, Vol. 7 178 908 Circular 539, Vol. 9 178 910 Mono. 25, Sect. 1 178 429 . STANDARD X-RAY DIFFRACTION POWDER PATTERNS Section 10 - Data for 84 substances Howard E. Swanson, Howard F. McMurdie,' Marlene C. Morris/ Eioise H. Evans,^ and Boris Paretzkin^ Assisted by Johan H. deGroot^ and Simon J. Carmel Standaid x-ray diffraction patterns are presented for 84 substances. Forty-seven of ttiese patterns represent experimental data and 37 are calculated. The experimental x-ray powder diffraction patterns were obtained with an x-ray diffradometer. All d-values were assigned Miller indices determined by comparison with computed inlerplanar spacings consistent with space group extinctions. The densities and lattice constants were calculated, and the refractive indices were measured whenever possible. The calculated x-ray powder diffraction patterns were computed from published crystal structure data. Both peak height and integrated intensities are re- ported for the calculated patterns. Key words: Crystal structure; integrated intensities; lattice constants; peak intensities; powder patterns; reference intensities; standard; x-ray diffraction. INTRODUCTION Optical data, color. A microscopic inspection for phase purity was also made on the non-opaque materials during The Powder Diffraction File is a continuing compilation of the refractive index determination. The latter was done by diffraction patterns gathered from many sources. Produced and gram-immersion methods in white light, using oils standardized published by the Joint Committee on Powder Diffraction Stand- in sodium light, in the refractive index range 1.40 to 2.1 ards,^ the File is used for identification of crystalline [Hartshorne and Stuart, 1960] materials by matching d-spacings and diffraction intensity The names of the sample colors were selected from the measurements. Under the partial sponsorship of the Joint ISCC-NBS Centroid Color Charts [1965]. Committee, the program at the National Bureau of Standards contributes new data to this File. Our work also aids in the Structure, lattice coristants. The space groups evaluation and revision of published x-ray data and in the were listed with short Hermann-Mauguin symbols as well as development of diffraction techniques. This report presents the space group numbers given in the International Tables for information for 84 compounds (47 experimental and 37 calcu- X-ray Crystallography Vol. I [1952]. lated patterns), and is the twentieth of the series of "Standard Orthorhombic cell dimensions were arranged according to X-ray Diffraction Powder Patterns.'"' the Dana convention b>a>c [Palache et al., 1944] . A computer program [Evans et al., 1963] assigned hki's and refined the lattice constants. Cell refinement was based EXPERIMENTAL POWDER PATTERNS only upon 29 values which could be indexed without ambiguity. In indexing cubic patterns, multiple hk£'s were not reported; Sample. The samples used to make NBS patterns were instead, we chose the single appropriate index having the obtained from a variety of sources or were prepared in small largest h. The number of significant figures reported for d- quantities in our laboratory. Appropriate annealing, recrys- values varied with the symmetry and crystallinity of each tallizing, or heating in hydrothermal bombs improved thequality sample. Unit cell constants and their standard errors were of most of the patterns. A check of phase purity was provided based on least-squares refinement of the variance-covariance by indexing the x-ray pattern. matrix derived from the unweighted A9 residuals. These stand- ard errors derived by the computer program should be increased in most cases. An increase should also be applied to all '^Consultant and Research Associates, respectively, of the Joint Committee on lattice constant errors in earlier publications of this series. Powder Diffraction Standards Associateship at the National Bureau of Standards. Densities. These were calculated from the NBS lattice 'joint Committee on Powder Diffraction Standards, 1601 Park Lane, Swarthmore, constants, the Avogadro number (6.02252 x lO^-'), and atomic Pa.