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zhouyuhua

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[交流] 【请教】精修求助ICSD中Al2O3的原子坐标

本人作Fullprof精修,要用到原子坐标，各位高手能否帮忙查下Al2O3各原子坐标：
Al2O3:
Crystal system: Orthorhombic
Space group: P222
Space group number: 16
a (?):    7.9340
b (?):    7.9560
c (?):    11.7110
Alpha (°):    90.0000
Beta (°):    90.0000
Gamma (°):    90.0000

Volume of cell (10^6 pm^3): 739.23
Z:    16.00
Primary reference: Fargeot, D., Mercurio, D., Dauger, A., Material Chemistry and Physics, 24, 299, (1990)

多谢！！！！！

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1楼 2010-12-23 19:43:19

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bible2

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zhouyuhua(金币+1):谢谢参与
yanhualover(金币+1):谢谢交流 2010-12-25 00:51:56

没有找到你说的那个,只有这个是比较接近的.

*data for ICSD #161061
Coll Code 161061
Rec  Date 2009/02/01
Chem Name Aluminium Oxide
Structured  Al2 O3
Sum       Al2 O3
ANX       A2X3
D(calc)    3.96
Title    First-principles simulation of high-pressure polymorphs in Mg Al2 O4
Author(s) Ono, S.;Brodholt, J.P.;Price, G.D.
Reference Physics and Chemistry of Minerals (Germany)
         (2008), 35, 381-386
Unit Cell 7.089 4.846 4.984 90. 90. 90.
Vol       171.22
Z          4
Space Group P b c n
SG Number 60
Cryst Sys orthorhombic
Pearson    oP20
Wyckoff    d2 c
Red Cell P  4.846 4.984 7.089 90 89.999 89.999 171.217
Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000
Comments This Al2 O3 phase is supposed to be stable at pressures
         corresponding to the lower earth mantle
         (Rh2O3-II)-type
         Temperature in Kelvin: 0
         Structure calculated theoretically
         Structure type : Rh2S3
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 8 d 0.1096    0.7522    0.0358       1.       0
O 1  -2 4 c 0.       0.0494    0.250       1.       0
O 2  -2 8 d 0.8460    0.6070    0.1021       1.       0
*end for ICSD #161061