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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=240158
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Title
Nine hexagonal Ca5 Pb3 Z phases in stuffed Mn5 Si3 - type structures with transition metal interstitial atoms z. problems with classical valence states in possible zintl phases.
Authors
Guloy, A.M.; Mudring, A.-V.; Corbett, J.D.
Reference
Inorganic Chemistry (2003)
42
, 667-668
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Compound
Ca5 Fe1 Pb3
- Calcium lead iron (5/3/1)
[
NO3P5
] [
hP18
] [
g2 d b
] [
]
Cell
9.3554(5), 9.3554(5), 7.009(1), 90, 90, 120
P63/MCM (193)
V=531.27
Remarks
R=0.032000 : E M
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.
annealed at 1573 K
Stuffed (Mn5 Si3) structure type
Atom (site) Oxid.
x, y, z, B, Occupancy
Pb1
(6g)
0
Ca1
(4d)
0
Ca2
(6g)
0
Fe1
(2b)
0
0.61
0
0.25
2.58
1
0.33
0.66
0
1.6(
1
0.26
0
0.25
2.6(
1
0
0
0
3.7(
1
Atom (site) Oxid.
U11, U22, U33, U12, U13, U23
Pb1
(6g)
0
Ca1
(4d)
0
Ca2
(6g)
0
Fe1
(2b)
0
0.04
0.04
0.06
0.00
0
0
0.02
0.02
0.04
0.01
0
0
0.04
0.04
0.07
0.00
0
0
0.04
0.04
0.04
0
0
0
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