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【答案】应助回帖
感谢参与，应助指数 +1
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 |
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