NATIONAL INSTITUTE OF STANDARDS & TECIiNOLOGY Research Information Center Gaitliersburg, MD 20899 UNITED STATES DEPARTMENT OF COMMERCE • Maurice H. Stans, Secretary NATIONAL BUREAU OF STANDARDS • Lewis M. Branscomb, Director Standard X-ray Diffraction Powder Patterns H. E. Swanson, H. F. McMurdie, M. C. Morris, and E. H. Evans Institute for Materials Research National Bureau of Standards Washington, D.C. 20234 * \ TT~.—7 of Standards, 25 Section ) National Bureau Monograph — 8 {} Nat. Bur. Stand. (U.S.), Monogr. 25—Section 8, 171 pages (Sept. 1970) CODEN: NBSMA Issued September 1970 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. 8), Price % 1.50. STANDARDS NATIONAL BUREAU OF FEB 1 2 1371 ^ . • ; Library of Congress Catalog Card Number: 53-61386 Page Page Introduction 1 Rubidium Magnesium Chromium Oxide Experimental patterns: Hydrate, Rb Mg(CrO ,) , •6H ,0 68 Ammonium Cadmium Sulfate Hydrate, Rubidium Magnesium Sulfate Hydrate, (NH,)^Cd(SO,), -GH.0 5 Rb,Mg(SO,)o-6H,0 70 Ammonium Calcium Sulfate, Rubidium Nickel Sulfate, Rb.Ni, (SO, ) ,,... 72 (NH,) ,Ca,(SO,)3 7 Rubidium Nickel Sulfate Hydrate, Ammonium Cobalt Fluoride, NH4 CoF , ... 9 Rb,Ni(S0,).:-6H,0 74 Ammonium Magnesium Chromium Oxide Rubidium Potassium Chloride, Hydrate, (NH ,),Mg(CrO ,),.6H:0 10 Rb„.-, K,,., CI 76 Ammonium Manganese Sulfate Hydrate, Samarium Tin Oxide, SmjSnjO; 77 (NH,),Mn(S0,),-6H,0 12 Silver Potassium Cyanide, AgK(CN) > 78 Ammonium Mercury Chloride, NH,HgCl., Silver Sodium Chloride, Ag„ Na„.,Cl 79 (revised) 14 Strontium Tin Oxide, SrSnO , 80 Ammonium Nickel Chromium Oxide Thallium Azide, TIN, 82 Hydrate, (NH , Ni(CrO -GH, O 16 Thallium Cadmium Sulfate, Tl,Cd,(SO ,) ;. 83 Zinc Fluoride, NH,ZnF, 18 .... 85 Ammonium Thallium Cobalt Sulfate, TLXo ,(s6,) , Barium Bromate Hydrate, Thallium Iron Sulfate Hydrate, Ba(BrO,)., -H.O 19 TLFe(SO J,-6H,0 87 Barium Chlorate Hydrate, Thallium Magnesium Chromium Oxide, Ba(C10,),'H,0 21 Tl.Mg, (CrO,)^ 89 Cadmium Imidazole Nitrate, Calculated patterns: Cd(C,H,NJ„ (NO ,) , 23 4-Acetyl-2' -fluorobiphenyl, C, H,, OF... 91 Cesium Calcium Fluoride, CsCaF, 25 K -Alanine, CiH^O^N 93 Cesium Lead Fluroide, CsPbF, 26 Ammonium Acetate, NH, -CH ,00, 95 Cesium Magnesium Chromium Oxide, Ammonium Yttrium Oxalate Hydrate, Cs ,Mg,(CrO,)3 27 NH,Y(CoO,)2-H,0 97 Cesium Magnesium Chromium Oxide c -Ascorbic Acid, C,H,,0„ 99 Hydrate, , •6H, 29 102 Cs,Mg(CrO, ) 0 Glyoxime, H X ,(NOH)^ Copper Pyrazole Chloride, Hydrogen lodate, HI,0„ 104 Cu(C,H,N,),Cl: 31 Hydroquinone, gamma, C,,H,,0_, 107 Gadolinium Titanium Oxide, GdjTiO-, 32 Lead Uranium Oxide, Pb,UO„ 109 Gallium Phosphate Hydrate, Lithium Aluminum Fluoride, alpha, GaPOi-2H2 0 34 Li.AlF Ill Gold Potassium Cyanide, AuK(CN). 36 Lithium Azide, LiN^ 113 Iron Sulfate Hydrate (melanterite), Lithium Borate, Li, B,0, 114 FeS0,-7H,0 38 Magnesium Selenite Hydrate, Lanthanum Nitrate Hydrate, MgSeO;,-6H,0 116 La(NO ,):< -eHjO 40 Mercury Sulfide Chloride, alpha, Lithium Carbonate, Li.COi 42 Hg. S,CL 118 Manganese Chloride (scacchite), MnCI,... 43 Potassium Niobium Fluoride, K-,NbF 120 Nickel Pyrazole Chloride, Resei-pine, C ,;H,„ N,Oo 123 Ni(C3H,N,)4Cl2 44 Silver Arsenic Sulfide, xanthoconite, Potassium Bromide Chloride, AgjAsS,, 126 KBr,,, CI,,.- 46 Sodium Azide,' alpha, NaN ,, at - 90 to Potassium Cadmium Fluoride, KCdF 47 -100 C 129 Potassium Calcium Carbonate (fair- Sodium Azide, beta, NaN.j 130 childite), K,Ca(CO,): 48 Sodium Calcium Aluminum Fluoride Potassium Calcium Fluoride, KCaF, 49 Hydrate, thomsenolite, NaCaAlF , -H ,0 . 132 Potassium Magnesium Chloride Hydrate Sodium Calcium Beryllium Aluminum (carnallite), KMgCl:.,-6H2 O 50 Fluorosilicate, meliphanite, Potassium Magnesium Chromium Oxide, (Na„,., Ca, ,-) Be(Al„,3 Sioa: ) K,Mg,(CrO^)., 52 (O,,;, F„,,, ) 135 Potassium Magnesium Sulfate Hydrate Sodium Calcium Beryllium Fluorosilicate, (picromerite), K,Mg(S0,),-6H,0 54 leucophanite, NaCaBeFSi.O,, 138 Potassium Vanadium Oxide, KV, Os 56 Sodium Silicate alpha (III) , Na Si , O, 141 , Rubidium Calcium Fluoride, RbCaF, 57 Sodium Zirconium Fluoride, Na:Zr„F;, .. 144 Rubidium Cobalt Fluoride, RbCoF, 58 Strontium Azide, Sr(N 0 ; 146 Rubidium Cobalt Sulfate, Rb,Co.(SO,)i ... 59 Titanium Sulfide, Ti ,S 149 Rubidium Copper Sulfate Hydrate, 2,4,6-Trinitrophenetole. Rb2Cu(SO,),-6H,0 61 C ,H,OC,H,(NOj,, 152 Rubidium Fluoride", RbF 63 Uric Acid, C-3.N^O:, 154 Rubidium. Iron Sulfate Hydrate, Cumulative index to Circular 539. Rb,Fe(SO,) ,-6H,0 64 Volumes 1 through 10, and Monograph 25, Rubidium Magnesium Chromium Oxide, Sections 1 through 8 157 Rb,Mfe2(CiO,)3 66 Cum.ulative mineral index 166 iii Errata Circular 539 Vol. 2 pg, 37 In the next to last column, the first value of I (at d = 4.67) should be 44. Monograph 25 Section 3, pg. 23: the space group symbol should be C -P6./m(No. 176) Section 6, pg. 32; the formula in the page heading should be KXo. (SO,);, pg. iii In both places, the formula for Section pg. 177 Azobenzene should be Ci:H,oN2 Section 7, pg. 78 The volume # for the Tutton (1925) reference should be 108. STANDARD X-RAY DIFFRACTION POWDER PATTERNS Information on 13 volumes in this series listed as follows is available from Mr. Howard E. Swanson, Room A221, Materials Building, National Bureau of Standards, Washington, D.C.. 20234: NBS Monograph 25, Section 1, Standard X-ray Diffraction Powder Patterns (Data for 46 substances) 40 cents. NBS Monograph 25, Section 2, Standard X-ray Diffraction Powder Patterns (Data for 37 substances) 35 cents. NBS Monograph 25, Section 3, Standard X-ray Diffraction Powder Patterns (Data for 51 substances) 40 cents. NBS Circular 539, Volume 1, Standard X-ray Diffraction Powder Patterns (Data for 54 substances). NBS Circular 539, Volume 2, Standard X-ray Diffraction Powder Patterns (Data for 30 substances). NBS Circular 539, Volume 3, Standard X-ray Diffraction Powder Patterns (Data for 34 substances). NBS Circular 539, Volume 4, Standard X-ray Diffraction Powder Patterns (Data for 42 substances). NBS Circular 539, Volume 5, Standard X-ray Diffraction Powder Patterns (Data for 45 substances). NBS Circular 539, Volume 6, Standard X-ray Diffraction Powder Patterns (Data for 44 substances). NBS Circular 539, Volume 7, Standard X-ray Diffraction Powder Patterns (Data for 53 substances). NBS Circular 539, Volume 8, Standard X-ray Diffraction Powder Patterns (Data for 61 substances). NBS Circular 539, Volume 9. Standard X-ray Diffraction Powder Patterns (Data for 43 substances). NBS Circular 539, Volume 10, Standard X-ray Diffraction Powder Patterns (Data for 40 substances). The following four volumes in this series are available from the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C., 20402, as follows: NBS Monograph 25, Section 4, Standard X-ray Diffraction Powder Patterns (Data for 103 substances) 55 cents. NBS Monograph 25, Section 5, Standard X-ray Diffraction Powder Patterns (Data for 60 substances) 55 cents. NBS Monograph 25, Section 6. Standard X-ray Diffraction Powder Patterns (Data for 60 substances) 60 cents. NBS Monograph 25, Section 7, Standard X-ray Diffraction Powder Patterns (Data for 81 substances) $1.50. (Order hy SD Catalog No. C 13.44:25/.Sec.~) Send orders with remittance for the above four Monographs to Superintendent of Documents, U.S. Gov- ernment Printing Office, Washington. D.C., 20402, Remittance from foreign countries should include an additional one -fourth of the purchase price for postage. Those wishing to be notified of future issues should send mailing address to the Government Printing Office. iv STANDARD X-RAY DIFFRACTION POWDER PATTERNS Section 8.-Data for 81 substances Howard E. Swanson, Howard F. McMurdie,' Marlene C. Morris,^ and Eloise H, Evans ^ Standard x-ray diffraction patterns are presented for 81 substances. Fifty-three of these pat- terns represent experimental data and 28 are calculated. The experimental x-ray powder diffrac- tion patterns were obtained with an x-ray diffractometer, using samples of high purity. All d-values were assigned Miller indices determined by comparison with computed interplanar 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 power diffraction patterns were computed from published crystal structure data. Both peak height and integrated intensities were reported 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 The Powder Diffraction File is a compilation of materials during the refractive index determina- diffraction patterns, gathered from many sources, tion. The latter was done by grain-immersion produced, and published by the Joint Committee on methods in white light, with oils standardized in Powder Diffraction Standards.' The File is used sodium light, in the range 1.40 to 2.1. for identification of crystalline materials by The names of the sample colors were selected matching d-spacings and diffraction intensity from the ISCC-NBS Centroid Color Charts measurements. Under the partial sponsorship of [1965]. the Joint Committee, our program at the National Bureau of Standards contributes new data for this Structure, lattice constants. The space groups File. Our work also aids in the evaluation and are listed with short Hermann-Mauguin symbols revision of published x-ray data and in the de- as well as the space group numbers given in the velopment of diffraction techniques. This report International Tables for X-ray Crystallography presents information for 81 compounds (53 ex- Vol. I [1952]. perimental and 28 calculated patterns), and is the Orthorhombic cell dimensions are presented eighteenth of the series of "Standard X-ray Dif- according to the Dana convention bar [Palache fraction Powder Patterns."' et al,, 1944].