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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=97269
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Title
Pressure-induced phase transformation of kalicinite (K H C O3) at 2.8 GPa and local structural changes around hydrogen atoms.
Authors
Kagi, H.; Nagai, T.; Loveday, J.S.; Wada, C.; Parise, J.B.
Reference
IC&volume=88&fpage=144&details=yes target=icsd_help>American Mineralogist (2003)
88
, 144-145
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Compound
C1 D1 K1 O3
-
[Kalicinite]
Potassium deuteriumcarbonate
[
ABX3
] [
mP24
] [
e6
] [
]
Cell
15.103(3), 5.6152(6), 3.6963(5), 90, 104.19(2), 90
P121/A1 (14)
V=303.91
Remarks
M =Kalicinite : N P =200 : R
At least one temperature factor missing in the paper.
No R value given in the paper.
Atom (site) Oxid.
x, y, z, B, Occupancy
K1
(4e)
1
C1
(4e)
4
D1
(4e)
1
O1
(4e)
-2
O2
(4e)
-2
O3
(4e)
-2
0.17
0.02
0.28
0
1
0.12
0.52
0.86
0
1
0.01
0.68
0.54
0
1
0.19
0.53
0.11
0
1
0.08
0.71
0.72
0
1.00
0.09
0.32
0.71
0
1
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