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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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感谢参与，应助指数 +1
hushaozheng: 金币+20, ★★★★★最佳答案, thank 2016-01-14 15:20:56
感谢参与，应助指数 +1
hushaozheng: 金币+20, ★★★★★最佳答案, thank 2016-01-14 15:20:56
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CdS 有三种空间群： *data for ICSD #154187 Coll Code 154187 Rec Date 2007/04/01 Chem Name Cadmium Sulfide Structured Cd S Sum Cd1 S1 ANX AX D(calc) 4.95 Title On the mechanism of the pressure-induced wurtzite- to (Na Cl)-type phase transition in Cd S : an X-ray diffraction study Author(s) Sowa, H. Reference Solid State Sciences (2005), 7, 73-78 Unit Cell 4.1002(2) 4.1002(2) 6.6568(3) 90. 90. 120. Vol 96.92 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 R Value .0169 Red Cell P 4.100 4.100 6.656 90 90 120 96.918 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Lattice constants at 1470 MPa: 4.1052(4), 6.6653(5); at 1800 MPa: 4.0990(4), 6.6557(5) Pressure in MPa: 1780 Structure type : ZnS(2H) X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Cd 1 +2 2 b 0.3333 0.6667 0. 1. 0 S 1 -2 2 b 0.3333 0.6667 0.3768(2) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Cd1 Cd2+ 0.0178(2) 0.0178(2) 0.0183(2) 0.0089(2) 0.0000 0.0000 S1 S2- 0.0143(5) 0.0143(5) 0.0141(5) 0.0072(3) 0.0000 0.0000 *end for ICSD #154187 *data for ICSD #620316 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 *data for ICSD #81925 Coll Code 81925 Rec Date 1999/11/30 Mod Date 2003/04/01 Chem Name Cadmium Sulfide Structured Cd S Sum Cd1 S1 ANX AX Min Name Hawleyite D(calc) 4.84 Title Similarity of structure properties of Hg1-x Mnx S and Cd1-x Mnx S (structure properties of Hg Mn S and Cd Mn S) Author(s) Rodic, D.;Spasojevic, V.;Bajorek, A.;Oennerud, P. Reference Journal of Magnetism and Magnetic Materials (1996), 152, 159-164 Phase Transition (1992), 38, 127-220 Unit Cell 5.8304(9) 5.8304(9) 5.8304(9) 90. 90. 90. Vol 198.2 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a R Value .09 Red Cell F 4.122 4.122 4.122 60 60 60 49.549 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable up to 800 K, above 800 K P63mc (2nd ref., Tomaszewski), c.p. 60629 Compound with mineral name: Hawleyite The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-0440 The structure has been assigned a PDF number (experimental powder diffraction data): 10-454 Rietveld profile refinement applied Structure type : ZnS(cF8) X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Cd 1 +2 4 a 0 0 0 1. 0 2.6(2) S 1 -2 4 c 0.25 0.25 0.25 1. 0 2.6(2) *end for ICSD #81925 |
2楼2016-01-14 11:20:53
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