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[求助]
求ZnS建模参数
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求助ZnS建模所需的参数 [ Last edited by gzqdyouxia on 2011-4-22 at 12:28 ] |
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纤锌矿结构 *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 闪锌矿结构 *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 |
5楼2011-04-22 08:49:39
2楼2011-04-22 08:26:34
3楼2011-04-22 08:33:30
【答案】应助回帖
★ ★
dlthl(金币+20): 谢谢 2011-04-22 08:42:40
youzhizhe(金币+2, 1ST强帖+1): 谢谢交流。 2011-04-22 08:57:32
dlthl(金币+20): 谢谢 2011-04-22 08:42:40
youzhizhe(金币+2, 1ST强帖+1): 谢谢交流。 2011-04-22 08:57:32
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*data for ICSD #15477 Coll Code 15477 Rec Date 1980/01/01 Mod Date 2007/08/01 Chem Name Zinc Sulfide Structured Zn S Sum S1 Zn1 ANX AX Min Name Wurtzite 10H D(calc) 4.09 Title New wurtzite polytypes from Joplin, Missouri Author(s) Evans, H.T.jr.;McKnight, E.T. Reference American Mineralogist (1959), 44, 1210-1218 Unit Cell 3.824(4) 3.824(4) 31.20(3) 90. 90. 120. Vol 395.11 Z 10 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP20 Wyckoff b6 a4 Red Cell P 3.824 3.824 31.2 90 90 120 395.113 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stacking cccch, also discussed polytypes: 4H (ch), 6H (cch), and 15 R (cchch) Compound with mineral name: Wurtzite 10H The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-0162 The structure has been assigned a PDF number (experimental powder diffraction data): 12-688 Polytype structure 10H X-ray diffraction from single crystal 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 a 0 0 0 1. 0 Zn 2 +2 2 a 0 0 0.3 1. 0 Zn 3 +2 2 b 0.3333 0.6667 0.1 1. 0 Zn 4 +2 2 b 0.3333 0.6667 0.4 1. 0 Zn 5 +2 2 b 0.3333 0.6667 0.7 1. 0 S 1 -2 2 a 0 0 0.075 1. 0 S 2 -2 2 a 0 0 0.375 1. 0 S 3 -2 2 b 0.3333 0.6667 0.175 1. 0 S 4 -2 2 b 0.3333 0.6667 0.475 1. 0 S 5 -2 2 b 0.3333 0.6667 0.775 1. 0 *end for ICSD #15477 |
4楼2011-04-22 08:36:19
