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CuS *data for ICSD #24586 Coll Code 24586 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Copper Sulfide Structured Cu S Sum Cu1 S1 ANX AX Min Name Covellite D(calc) 4.63 Title The Crystal Structure of Covellite Author(s) Roberts, H.S.;Ksanda, C.J. Reference American Journal of Science, Serie 5(1,1921-1938) (1929), 17, 489-503 Unit Cell 3.802 3.802 16.42999 90. 90. 120. Vol 205.68 Z 6 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP12 Wyckoff f e d a Red Cell P 3.802 3.802 16.43 90 90 120 205.68 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Structure not correct, linear S3-groups Compound with mineral name: Covellite The structure has been assigned a PDF number (experimental powder diffraction data): 6-464 X-ray diffraction from single crystal Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Coordinates are those given in the paper but are obviously wrong. Atom # OX SITE x y z SOF H Cu 1 +2 2 d 0.3333 0.6667 0.75 1. 0 Cu 2 +2 4 f 0.3333 0.6667 0.093 1. 0 S 1 -2 4 e 0 0 0.126 1. 0 S 2 -2 2 a 0 0 0 1. 0 *end for ICSD #24586 |
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ZnS ÏËп¿ó½á¹¹ *data for ICSD #67777 Coll Code 67777 Rec Date 1994/06/30 Mod Date 2001/12/18 Chem Name Zinc Sulfide Structured Zn S Sum S1 Zn1 ANX AX Min Name Wurtzite D(calc) 4.23 Title Zinc-blende-wurtzite polytypism in semiconductors Author(s) Yeh, C.;Lu, Z.W.;Froyen, S.;Zunger, A. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1992), 46, 10086-10097 Unit Cell 3.777 3.777 6.188 90. 90. 120. Vol 76.45 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.777 3.777 6.188 90 90 120 76.45 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments PDF 36-1450 Structure calculated theoretically No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Zn 1 +2 2 b 0.3333 0.6667 0 1. 0 S 2 -2 2 b 0.3333 0.6667 0.375 1. 0 *end for ICSD #67777 ÉÁп¿ó½á¹¹ *data for ICSD #67790 Coll Code 67790 Rec Date 1994/06/30 Mod Date 1999/01/19 Chem Name Zinc Sulfide Structured Zn S Sum S1 Zn1 ANX AX Min Name Sphalerite D(calc) 4.24 Title Zinc blende-wurtzite polytypism in semiconductors Author(s) Yeh, C.;Lu, Z.W.;Froyen, S.;Zunger, A. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1992), 46, 10086-10097 Unit Cell 5.345 5.345 5.345 90. 90. 90. Vol 152.7 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 3.779 3.779 3.779 60 60 60 38.175 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments PDF 4-566 Structure calculated theoretically Calculated density unusual but tolerable. No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Zn 1 +2 4 a 0 0 0 1. 0 S 2 -2 4 c 0.25 0.25 0.25 1. 0 *end for ICSD #67790 |
5Â¥2011-02-20 12:47:45













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