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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=50620
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Title
Electron density study of garnets: Z3 Al2 Si3 O12 (Z = Mg, Fe, Mn, Ca) and Ca3 Fe2 Si3 O12.
Authors
Sawada, H.
Reference
IC&volume=142&fpage=273&details=yes target=icsd_help>Journal of Solid State Chemistry (1999)
142
, 273-278
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Compound
Al1.96 Ca0.08 Fe2.29 Mg0.42 Mn0.26 O12 Si3
-
[Almandine]
Iron magnesium manganese calcium aluminium silicate (2.29/0.42/0.26/0.08/1.96/3)
[
A2B3C3X12
] [
cI160
] [
h d c a
] [
Al2Ca3Si3O12
]
Cell
11.5357(6), 11.5357(6), 11.5357(6), 90., 90., 90.
IA3-D (230)
V=1535.08
Remarks
R=0.010700 : M =Almandine : =Fe : P =9-427 : T =Al2Ca3Si3O12 : D
Deviation of the charge sum from zero tolerable.
Anharmonic refinement
Atom (site) Oxid.
x, y, z, B, Occupancy
Fe1
(24c)
2
Mg1
(24c)
2
Mn1
(24c)
2
Ca1
(24c)
2
Al1
(16a)
3
Fe2
(16a)
3
Si1
(24d)
4
O1
(96h)
-2
0
0.25
0.12
0.58
0.75
0
0.25
0.12
0.58
0.14
0
0.25
0.12
0.58
0.08
0
0.25
0.12
0.58
0.02
0
0
0
0.34
0.98
0
0
0
0.34
0.02
0
0.25
0.37
0.28
1
0.03
0.04
0.65
0.45
1
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