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lll79334531木虫 (小有名气)
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[交流]
10个金币，求助晶格常数和原子坐标
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有哪位可以帮忙计算或是查下： CdSe和CdS的原子坐标 Cu，Ba，Ｎd的晶格常数 非常感谢，非常感谢  |
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lindlar0078
木虫 (著名写手)
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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
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*data for ICSD #52833 Coll Code 52833 Rec Date 2003/04/01 Chem Name Cadmium Selenide - Hp Structured Cd Se Sum Cd1 Se1 ANX AX D(calc) 7.47 Title Structure of the high-pressure phase of Cd S, Cd Se and In Sb Author(s) Rooymans, C.J.M. Reference Physics Letters (1963), 4, 186-187 Science (1963), 142, 672-673 Unit Cell 5.54(2) 5.54 5.54 90. 90. 90. Vol 170.03 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 3.917 3.917 3.917 60 60 60 42.508 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: 5.49 at 3.2 GPa, stable above 3.2 GPa The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-4157 Pressure in MPa: 3000 Structure type : NaCl 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 Se 1 -2 4 b 0.5 0.5 0.5 1. 0 *end for ICSD #52833 |
4楼2009-04-09 19:10:04
lindlar0078
木虫 (著名写手)
- 应助: 20 (小学生)
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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
|
*data for ICSD #415786 Coll Code 415786 Rec Date 2006/10/01 Chem Name Cadmium Selenide Structured Cd Se Sum Cd1 Se1 ANX AX D(calc) 5.67 Title The high-pressure behaviuor of Cd Se up to 3 GPa and the orientation relations between its wurtzite- and Na Cl-type modifications Author(s) Sowa, H. Reference Solid State Sciences (2005), 7, 1384-1489 Unit Cell 4.2982(3) 4.2982(3) 7.0084(2) 90.00 90.00 120.00 Vol 112.13 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 R Value .0213 Red Cell P 4.298 4.298 7.008 90 90 119.999 112.13 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Pressure in MPa: 0.1 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 0.0000 1 0 Se 1 -2 2 b 0.3333 0.6667 0.37586(11) 1 0 Lbl Type U11 U22 U33 U12 U13 U23 Cd1 Cd2+ 0.0206(5) 0.0206(5) 0.0209(3) 0.0103(2) 0.000 0.000 Se1 Se2- 0.0152(6) 0.0152(6) 0.0172(4) 0.0076(3) 0.000 0.000 *end for ICSD #415786 |
2楼2009-04-09 19:09:06
lindlar0078
木虫 (著名写手)
- 应助: 20 (小学生)
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★
lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15
|
*data for ICSD #41528 Coll Code 41528 Rec Date 1999/11/30 Mod Date 2006/10/01 Chem Name Cadmium Selenide Structured Cd Se Sum Cd1 Se1 ANX AX D(calc) 5.66 Title Optical-phonon behavior in Zn1-x Mnx Se: zinc-blende and wurtzite structures Author(s) Lao, P.D.;Guo, Y.;Siu, G.G.;Shen, S.C. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1993), 48, 11701-11704 Phase Transition (1992), 38, 127-220 Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy (1989), 25(10), 1386-1389 Unit Cell 6.077 6.077 6.077 90. 90. 90. Vol 224.42 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 4.297 4.297 4.297 60 60 60 56.106 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable up to 368 K, above 368 K P63mc (2nd ref., Tomaszewski), cf. 41825 Cell from 2nd ref. (Kulakov et al.): 6.00 The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-2346 The structure has been assigned a PDF number (experimental powder diffraction data): 19-191 Structure type : ZnS(cF8) 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 Cd 1 +2 4 a 0 0 0 1. 0 Se 1 -2 4 c 0.25 0.25 0.25 1. 0 *end for ICSD #41528 |
3楼2009-04-09 19:09:36
lindlar0078
木虫 (著名写手)
- 应助: 20 (小学生)
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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:16
lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:16
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*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 |
5楼2009-04-09 19:10:42