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hushaozheng金虫 (小有名气)
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[求助]
哪位大侠知道立方相CdS的晶胞参数，空间群和原子坐标，不胜感激已有1人参与
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| 哪位大侠知道立方相CdS的晶胞参数，空间群和原子坐标，不胜感激。尤其是原子坐标，最好付文献，非常感谢 |
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【答案】应助回帖
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感谢参与，应助指数 +1
hushaozheng(月只蓝代发): 金币+20 2016-01-15 21:04:51
感谢参与，应助指数 +1
hushaozheng(月只蓝代发): 金币+20 2016-01-15 21:04:51
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我是从find it 导出来的，不过里面附有参考文献，你可以自己去查下 *data for ICSD #31075 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 31075 Rec Date 1980/01/01 Mod Date 2005/10/01 Chem Name Cadmium Sulfide - Beta Structured Cd S Sum Cd1 S1 ANX AX Min Name Hawleyite D(calc) 4.87 Title Ueber die Kristallstruktur des alpha- und beta Cd S, sowie des Wurtzits. Author(s) Ulrich, F.;Zachariasen, W.H. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1925), 62, 260-273 Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-Naturvidenskapelig Klasse (1927), 1927, 1-156 Unit Cell 5.82 5.82 5.82 90. 90. 90. Vol 197.14 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 4.115 4.115 4.115 60 60 60 49.284 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Cell from 2nd reference: 5.823 Compound with mineral name: Hawleyite The structure has been assigned a PDF number (calculated powder diffraction data): 01-075-1546 The structure has been assigned a PDF number (experimental powder diffraction data): 10-454 Structure type : ZnS(cF8) X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cd 1 +2 4 a 0 0 0 1. 0 S 1 -2 4 c 0.25 0.25 0.25 1. 0 *end for ICSD #31075 *data for ICSD #620316 CopyRight ?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. Coll Code 620316 Rec Date 2008/08/01 Chem Name Cadmium Sulfide Structured Cd S Sum Cd1 S1 ANX NO Min Name Hawleyite D(calc) 5.98 Title High-pressure synthesis of rock-salt type Cd S using metal sulfide additives Author(s) Susa, K.;Kobayashi, T.;Taniguchi, S. Reference Journal of Solid State Chemistry (1980), 33, 197-202 Unit Cell 5.435 5.435 5.435 90.0 90.0 90.0 Vol 160.55 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 3.843 3.843 3.843 60 60 60 40.136 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments unit cell dimensions taken from figure Compound with mineral name: Hawleyite Structure type : NaCl X-ray diffraction from single crystal \N No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cd 1 +0 4 a 0 0 0 1 0 S 1 +0 4 b 0.5 0.5 0.5 1 0 *end for ICSD #620316 |
2楼2016-01-14 11:10:29