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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=97389
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Title
Determination of deuterium site occupation in Zr4 Pd2 O D4.5.
Authors
Brinks, H.W.; Maeland, A.J.; Hauback, B.C.; Bowman, R.C.jr.; Cantrell, J.S.
Reference
IC&volume=361&fpage=108&details=yes target=icsd_help>Journal of Alloys Compd. (2003)
361
, 108-112
Link
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Compound
D4.455 O1 Pd2 Zr4
- Zirconium palladium oxide deuteride (4/2/1/4.455)
[
] [
cF183
] [
i f e d c a
] [
]
Cell
12.8290(9), 12.8290(9), 12.8290(9), 90, 90, 90
FD3-MZ (227)
V=2111.44
Remarks
R=0.053600 : N D
The coordinates given in the paper contain an error. The values in the database have been corrected.
x-coordinate of Zr1 corrected from 0.059 into -0.059
Atom (site) Oxid.
x, y, z, B, Occupancy
Zr1
(48f)
0
Zr2
(16d)
0
Pd1
(32e)
0
O1
(16c)
0
D1
(192i)
0
D2
(8a)
0
-0.0
0.12
0.12
1.35
1
0.5
0.5
0.5
0.57
1
0.70
0.70
0.70
0.70
1
0.
0.
0.
1.75
1
0.63
0.73
0.83
2.4(
0.33
0.12
0.12
0.12
3.7(
0.91
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