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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=69920
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Title
Neutron diffraction structure determination of the "1212"-series TlBa2Ca1-xNdxCu2O7-d.
Authors
Michel, C.;Suard, E.;Caignaert, V.;Martin, C.;Maignan, A.;Hervieu, M.;Raveau, B.
Reference
Physica C (1991)
178
, 29-36
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Compound
Ba2 Ca0.5 Cu2 Nd0.5 O6.86 Tl0.95
- Thallium(III) barium calcium neodymium copper oxide (0.95/2/0.5/0.5/2/6.86)
[
ABC2D2X7
] [
tP13
] [
n l i h g2 d
] [
]
Cell
3.87677(5), 3.87677(5), 12.6045(3), 90., 90., 90.
P4/MMM (123)
V=189.44
Remarks
R=0.046000 : N D
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.
Atom (site) Oxid.
x, y, z, B, Occupancy
Tl1
(4l)
3
Ba1
(2h)
2
Ca1
(1d)
2
Nd1
(1d)
3
Cu1
(2g)
2.185
O1
(4i)
-2
O2
(2g)
-2
O3
(4n)
-2
0.07
0
0
2.0(
0.23
0.5
0.5
0.21
0.96
1
0.5
0.5
0.5
0.47
0.5
0.5
0.5
0.5
0.47
0.5
0
0
0.36
0.58
1
0
0.5
0.37
0.80
1
0
0
0.16
1.47
1
0.57
0.5
0
0.6(
0.21
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