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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=82944
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Title
The crystal structures of Li(+) conducting phases Li0.5-3x RE0.5+x Ti O3 : RE = Pr, Nd, x=0.05, from powder neutron diffraction data.
Authors
Smith, R.I.;Skakle, J.M.S.;Mather, G.C.;Morales, M.;West, A.R.
Reference
Materials Science Forum (1996)
228
, 701-704
Link
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Compound
Li0.38 O3 Pr0.54 Ti1
- Lithium praseodymium titanate(IV) (0.38/0.54/1) - C
[
ABC2X6
] [
oP20
] [
d c3 b
] [
]
Cell
5.43793(5), 7.66828(8), 5.40769, 90., 90., 90.
PNMA (62)
V=225.5
Remarks
R=0.030000 : D X
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
Atom (site) Oxid.
x, y, z, B, Occupancy
Pr1
(4c)
3
Ti1
(4b)
4
O1
(4c)
-2
O2
(8d)
-2
Li1
(4c)
1
0.01
0.25
0.99
0.45
0.54
0
0
0.5
0
1
0.49
0.25
0.06
0
1
0.28
0.03
0.71
0
1
0.40
0.25
0.48
3.9(
0.38
Atom (site) Oxid.
B11, B22, B33, B12, B13, B23
Pr1
(4c)
3
Ti1
(4b)
4
O1
(4c)
-2
O2
(8d)
-2
Li1
(4c)
1
0
0
0
0
0
0
0.3(
0.6(
0.5(
-.48
0.0(
-.2(
1.2(
0.43
1.15
0
-.20
0
0.58
1.58
0.50
-.33
-.86
0.36
0
0
0
0
0
0
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