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Re: [sdpd] Help me
*data for ICSD #27780
Coll Code 27780
Rec Date 1980/01/01
Mod Date 1984/08/23
Chem Name Calcium Tantalate
Structured Ca.5 Ta O3
Sum Ca0.5 O3 Ta1
ANX AB2X6
D(calc) 7.1
Title Contribution a l'etude de quelques oxydes doubles que forme le
tantale avec l'etain, l'uranium et le calcium.
Author(s) Gasperin, M.
Reference Bulletin de la Societe Francaise de Mineralogie et de
Cristallographie (72,1949-100,1977)
(1960), 83, 1-21
Unit Cell 3.875(5) 3.875(5) 3.875(5) 90. 90. 90.
Vol 58.19
Z 1
Space Group P m -3 m
SG Number 221
Cryst Sys cubic
Pearson cP4
Wyckoff c b a
Red Cell P 3.875 3.875 3.875 90 90 90 58.186
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
X-ray diffraction (powder)
No R value given in the paper.
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
O 1 -2 3 c 0 0.5 0.5 1.
0
Ca 1 +2 1 a 0 0 0 0.5
0
Ta 1 +5 1 b 0.5 0.5 0.5 1.
0
*end for ICSD #27780
///////////////////////////////////////////////////////////////////////////////////////////////////
*data for ICSD #47121
Coll Code 47121
Rec Date 1985/05/09
Mod Date 2000/07/15
Chem Name Calcium Ditantalum Oxide
Structured Ca Ta2 O6
Sum Ca1 O6 Ta2
ANX AB2X6
D(calc) 7.02
Title Eine kubische Hochtemperaturform von Ca Ta2 O6
Author(s) Tiedemann, P.;Mueller-Buschbaum, H.
Reference Zeitschrift fuer Anorganische und Allgemeine Chemie
(1984), 516, 201-206
Unit Cell 7.78 7.78 7.78 90. 90. 90.
Vol 470.91
Z 4
Space Group P m -3
SG Number 200
Cryst Sys cubic
Pearson cP36
Wyckoff k j i d b
R Value 0.067
Red Cell P 7.78 7.78 7.78 90 90 90 470.911
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Atom # OX SITE x y z SOF H
ITF(B)
Ca 1 +2 1 b 0.5 0.5 0.5 1.
0 1.4(3)
Ca 2 +2 3 d 0.5 0 0 1.
0 1.4(3)
Ta 1 +5 8 i 0.2475(2) 0.2475(2) 0.2475(2) 1.
0 0.45(4)
O 1 -2 12 k 0.5 0.227(7) 0.284(8) 1.
0 0.9(7)
O 2 -2 12 j 0 0.273(7) 0.220(8) 1.
0 0.6(6)
*end for ICSD #47121
xqliu77 schrieb:
> hi,
>
> Could anybody tell me the atom positions of Ca0.5TaO3, I cannot find
> the original literature!
>
> Thank you very much!
>
> --------------------------------------------------
> Xiao Qiang Liu, Ph.D.
> Institute of Materials Physics & Microstructures
> Zhejiang University
> Hangzhou 310027, China
> E-mail: xqliu...@zju.edu.cn
> --------------------------------------------------
>
>
>
>
> Yahoo! Groups Links
>
>
>
>
>
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