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cxn253800木虫 (著名写手)
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[交流]
求助两种化合物原子占位等晶体结构信息
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求助 Pearson symbol Space group Srtuk designation Prototype Bi2Zr oP24 Pnnm BiZr3 tI32 I4 D0e Ni3P |
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xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
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- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
4楼2009-07-09 16:21:42
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
★
waiy2001(金币+1,VIP+0): 7-9 16:36
waiy2001(金币+1,VIP+0): 7-9 16:36
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*data for ICSD #42880 Coll Code 42880 Rec Date 2000/07/15 Chem Name Zirconium Bismutide (1/2) Structured Zr Bi2 Sum Bi2 Zr1 ANX AX2 D(calc) 10.8 Title Strukturuntersuchungen im System Zirkon-Wismut und einigen quasihomologen Legierungen Author(s) Eberle, D.;Schubert, K. Reference Zeitschrift fuer Metallkunde (1968), 59, 306-308 Unit Cell 15.49 10.18 3.97 90. 90. 90. Vol 626.02 Z 8 Space Group P n n m SG Number 58 Cryst Sys orthorhombic Pearson oP24 Wyckoff g6 R Value .19 Red Cell P 3.97 10.18 15.49 90 89.999 89.999 626.022 Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-2237 The structure has been assigned a PDF number (experimental powder diffraction data): 28-179 Structure type : TiAs2 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Zr 1 +4 4 g 0.007 0.336 0.5 1. 0 0.3 Zr 2 +4 4 g 0.243 0.025 0 1. 0 0.3 Bi 1 -2 4 g 0.057 0.122 0 1. 0 0.3 Bi 2 -2 4 g 0.351 0.346 0 1. 0 0.3 Bi 3 -2 4 g 0.199 0.236 0.5 1. 0 0.3 Bi 4 -2 4 g 0.395 0.014 0.5 1. 0 0.3 *end for ICSD #42880 |
2楼2009-07-09 16:20:09
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
★
waiy2001(金币+1,VIP+0): 7-9 16:37
waiy2001(金币+1,VIP+0): 7-9 16:37
|
*data for ICSD #409756 Coll Code 409756 Rec Date 2004/10/01 Mod Date 2006/10/01 Chem Name Bismuth Zirconium (1/1) Structured Bi Zr Sum Bi1 Zr1 ANX NO D(calc) 10.05 Title Refinement of the crystal structure of zirconium monobismuthide, Zr Bi Author(s) Bostroem, M.;Prots', Yu.;Grin', Yu. Reference Zeitschrift fuer Kristallographie - New Crystal Structures (2004), 219, 3-4 Unit Cell 3.858(2) 10.770(2) 14.325(3) 90. 90. 90. Vol 595.21 Z 12 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS24 Wyckoff f2 c2 R Value .0313 Red Cell C 3.858 5.720 14.325 90 89.999 109.708 297.607 Trans Red 1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 -1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-4135 Structure type : ZrSb X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Zr 1 +0 8 f 0 0.07187(16) 0.10960(12) 1. 0 Zr 2 +0 4 c 0 0.3912(2) 0.25 1. 0 Bi 1 +0 4 c 0 0.67745(9) 0.25 1. 0 Bi 2 +0 8 f 0 0.64055(6) 0.54941(5) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Zr1 Zr0+ 0.0100(7) 0.0092(7) 0.0055(7) 0 0 0.0002(5) Zr2 Zr0+ 0.0162(12) 0.0096(10) 0.0036(9) 0 0 0 Bi1 Bi0+ 0.0099(4) 0.0113(4) 0.0060(4) 0 0 0 Bi2 Bi0+ 0.0108(3) 0.0089(3) 0.0050(3) 0 0 0.0000(2) *end for ICSD #409756 |
3楼2009-07-09 16:21:09
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
waiy2001(金币+1,VIP+0):呵呵,怎么又有了? 7-9 16:37
cxn253800(金币+10,VIP+0):麻烦把该体系的具体晶格结构发到：cxn253800@shu.edu.cn，深表感谢 7-9 16:43
waiy2001(金币+1,VIP+0):呵呵,怎么又有了? 7-9 16:37
cxn253800(金币+10,VIP+0):麻烦把该体系的具体晶格结构发到：cxn253800@shu.edu.cn，深表感谢 7-9 16:43
|
*data for ICSD #27161 Coll Code 27161 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Nickel Phosphide (3/1) Structured Ni3 P Sum Ni3 P1 ANX NO3 D(calc) 7.82 Title An X-ray investigation of the Ni-P system and the crystal structures of Ni P and Ni P2 Author(s) Larsson, E. Reference Arkiv foer Kemi (1965), 23, 335-365 Unit Cell 8.954(4) 8.954(4) 4.386(2) 90. 90. 90. Vol 351.64 Z 8 Space Group I -4 SG Number 82 Cryst Sys tetragonal Pearson tI32 Wyckoff g4 Red Cell I 4.386 6.700 6.700 83.850 70.895 70.895 175.822 Trans Red 0.000 0.000 1.000 / -0.500 -0.500 0.500 / 0.500 -0.500 0.500 Comments AE: Ni1: 14: Ni12P2; Ni2: 14: Ni10P4; Ni3: 13: Ni10P3; P: 9: Ni9 Standardized by Structure Tidy The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1384 The structure has been assigned a PDF number (experimental powder diffraction data): 34-501 Structure type : Ni3P 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 Ni 1 +0 8 g 0.0775(3) 0.1117(3) 0.2609(15) 1. 0 Ni 2 +0 8 g 0.1351(3) 0.4679(3) 0.0235(15) 1. 0 Ni 3 +0 8 g 0.3311(3) 0.2800(3) 0.2476(15) 1. 0 P 1 +0 8 g 0.2862(5) 0.0487(5) 0.0193(28) 1. 0 *end for ICSD #27161 |
5楼2009-07-09 16:22:59