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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=83774
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Title
Orthorhombic Jahn-Teller distortion and Si - O H in mozartite, Ca Mn(3+) O (Si O3 O H) : a single-crystal X-ray, FTIR, and structure modelling study.
Authors
Nyfeler, D.;Hoffmann, C.;Armbruster, T.;Kunz, M.;Libowitzky, E.
Reference
IC&volume=82&fpage=841&details=yes target=icsd_help>American Mineralogist (1997)
82
, 841-848
Link
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Compound
H1 Ca1 Mn1 O5 Si1
-
[Mozartite]
Calcium manganese(III) oxide hydroxotrioxosilicate
[
ABCX5
] [
oP36
] [
a8
] [
]
Cell
5.846(1), 7.248(1), 8.726(1), 90., 90., 90.
P212121 (19)
V=369.74
Remarks
R=0.028000 : T =500 : M =Mozartite :
Atom (site) Oxid.
x, y, z, B, Occupancy
Ca1
(4a)
2
Mn1
(4a)
3
Si1
(4a)
4
O1
(4a)
-2
O2
(4a)
-2
O3
(4a)
-2
O4
(4a)
-2
O5
(4a)
-2
H1
(4a)
1
0.02
0.37
0.67
0
1
0.74
0.25
0.99
0
1
0.50
0.62
0.81
0
1
0.49
0.45
0.93
0
1
0.06
0.70
0.06
0
1.
0.27
0.65
0.72
0
1
0.73
0.62
0.70
0
1
0.00
0.39
0.93
0
1
0.06
0.57
0.03
0.08
1
Atom (site) Oxid.
U11, U22, U33, U12, U13, U23
Ca1
(4a)
2
Mn1
(4a)
3
Si1
(4a)
4
O1
(4a)
-2
O2
(4a)
-2
O3
(4a)
-2
O4
(4a)
-2
O5
(4a)
-2
H1
(4a)
1
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-.00
0.00
-.00
0.00
0.00
0.00
-.00
0.00
0.00
0.01
0.00
0.00
0.00
0.00
0.00
0.02
0.01
0.01
0.00
0.00
-.00
0.00
0.01
0.01
0.00
-.00
0.00
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.01
-.00
-.00
0.00
0
0
0
0
0
0
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