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【答案】应助回帖
感谢参与,应助指数 +1
*data for ICSD #157450
Coll Code 157450
Rec Date 2008/02/01
Chem Name Tin(IV) Oxide - Alpha-pbo2-type, Hp
Structured Sn O2
Sum O2 Sn1
ANX AX2
D(calc) 7.1
Title Characterization of the high-pressure structures and phase
transformations in Sn O2. A density functional theory study.
Author(s) Gracia, L.;Beltran, A.;Andres, J.
Reference J. Phys. Chem. B
(2007), 111, 6479-6485
Unit Cell 4.707 5.710 5.246 90. 90. 90.
Vol 141
Z 4
Space Group P b c n
SG Number 60
Cryst Sys orthorhombic
Pearson oP12
Wyckoff d c
Red Cell P 4.707 5.246 5.71 89.999 89.999 90 140.997
Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000
Comments Calculated transition pressure to a ZrO2-type form
(coll.no.157452): 18 GPa
Stable above 17 GPa (calculated)
Electron structure calculation
Standard deviation missing in cell constants
Structure calculated theoretically
Structure type : PbO2-alpha
No R value given in the paper.
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Sn 1 +4 4 c 0. 0.165 0.25 1. 0
O 1 -2 8 d 0.277 0.388 0.418 1. 0
Std. Notes Transformation Method: Tidy
TRANS Origin 1/2 0 1/2
Std. Cell 4.7070 5.7100 5.2460 90 90 90
Std. Vol. 141
Std. Z 4
Std. SG PBCN
Std. Atom
Atom # OX SITE x y z SOF
Sn 1 +4 4 c 0 .33500 .25 1.
O 1 -2 8 d .27700 .11200 .08200 1.
*end for ICSD #157450 |
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