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[求助]
求α-ZrP（α-磷酸锆）的cif文件，或者α-ZrP 的空间群等晶体数据 已有1人参与
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找到了3个 ZrP的晶体结构： *data for ICSD #77861 Coll Code 77861 Rec Date 2003/04/01 Mod Date 2006/04/01 Chem Name Zirconium(III) Phosphide - Ht Structured Zr P Sum P1 Zr1 ANX AX D(calc) 5.63 Title Structural transformation of zirconium phosphide Author(s) Irani, K.S.;Gingerich, K. Reference Journal of Physics and Chemistry of Solids (1963), 24, 1153-1158 Acta Chemica Scandinavica (1-27,1973-42,1988) (1954), 8, 226-239 Materials Research Bulletin (1974), 9, 1671-1676 Unit Cell 5.242 5.242 5.242 90. 90. 90. Vol 144.04 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 3.706 3.706 3.706 60 60 60 36.011 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable above 1698 K, below P63/mmc Cell from 2nd reference: 5.27, from 3rd ref.: 5.263 The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-6509 The structure has been assigned a PDF number (experimental powder diffraction data): 16-32 Structure type : NaCl X-ray diffraction (powder) Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Zr 1 +3 4 b 0.5 0.5 0.5 1. 0 P 1 -3 4 a 0 0 0 1. 0 *end for ICSD #77861 *data for ICSD #77860 Coll Code 77860 Rec Date 2003/04/01 Mod Date 2006/04/01 Chem Name Zirconium Phosphide (1/1) Structured Zr P Sum P1 Zr1 ANX AX D(calc) 5.5 Title Structural transformation of zirconium phosphide Author(s) Irani, K.S.;Gingerich, K.A. Reference Journal of Physics and Chemistry of Solids (1963), 24, 1153-1158 Unit Cell 3.684 3.684 12.554 90. 90. 120. Vol 147.55 Z 4 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP8 Wyckoff f d a R Value .042 Red Cell P 3.684 3.684 12.554 90 90 120 147.554 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable below 1698 K, cell at 913 K: 3.709, 12.609, at 1518 K: 3.729, 12.669 HT-form in Fm3-m The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-5857 The structure has been assigned a PDF number (experimental powder diffraction data): 33-1484 Structure type : TiAs X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Zr 1 +3 4 f 0.3333 0.6667 0.125 1. 0 P 1 -3 2 a 0 0 0 1. 0 P 2 -3 2 d 0.3333 0.6667 0.75 1. 0 *end for ICSD #77860 *data for ICSD #648314 Coll Code 648314 Rec Date 2008/08/01 Chem Name Zirconium Phosphide (1/1) Structured Zr P Sum P1 Zr1 ANX NO D(calc) 5.55 Title Zirconium phosphide** Author(s) Schoenberg, N. Reference Acta Chemica Scandinavica (1-27,1973-42,1988) (1954), 8, 226-239 Unit Cell 5.27 5.27 5.27 90.0 90.0 90.0 Vol 146.36 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 3.726 3.726 3.726 60 60 60 36.591 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Metals Sdata Record: INT= film; RAD= Cr,Cu; APP= Guinier; D= r,i,c Metals Solute Record: unit cell dimension varies between a= 0.5261-0.5278 nm Structure type : NaCl X-ray diffraction (powder) \N Atom # OX SITE x y z SOF H P 1 +0 4 a 0 0 0 1 0 Zr 1 +0 4 b 0.5 0.5 0.5 1 0 *end for ICSD #648314 |
2楼2016-05-04 10:23:22
月只蓝
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3楼2016-05-04 11:16:40