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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=92567
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Title
Temperature related structural variation of the hydrous components in gypsum.
Authors
Schofield, P.F.;Wilson, C.C.;Knight, K.S.;Stretton, I.C.
Reference
Zeitschrift fuer Kristallographie (2000)
215
, 707-710
Link
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Compound
H4 Ca1 O6 S1
-
[Gypsum]
Calcium sulfate(VI) dihydrate
[
ABX6
] [
mS48
] [
f3 e2
] [
]
Cell
5.6739(5), 15.1058(2), 6.4917(4), 90, 118.512(2), 90
C12/C1 (15)
V=488.92
Remarks
R=0.061000 : N T =50 : M =Gypsum :
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
Ca1
(4e)
2
S1
(4e)
6
O1
(8f)
-2
O2
(8f)
-2
O3
(8f)
-2
H1
(8f)
1
H2
(8f)
1
0.5
0.07
0.25
0
1
0.
0.07
0.75
0
1
0.96
0.13
0.54
0
1
0.75
0.02
0.66
0
1
0.38
0.18
0.46
0
1.00
0.25
0.16
0.50
0
1
0.40
0.24
0.49
0
1
Atom (site) Oxid.
U11, U22, U33, U12, U13, U23
Ca1
(4e)
2
S1
(4e)
6
O1
(8f)
-2
O2
(8f)
-2
O3
(8f)
-2
H1
(8f)
1
H2
(8f)
1
0.00
0.00
0.00
0.
0.00
0.
0.00
0.00
0.00
0.
0.00
0.
0.00
0.00
0.00
-0.0
0.00
0.00
0.00
0.00
0.00
-0.0
0.00
-0.0
0.00
0.00
0.00
-0.0
0.00
-0.0
0.02
0.02
0.02
-0.0
0.02
0.00
0.02
0.01
0.04
-0.0
0.02
-0.0
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