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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=96935 Help
TitleAqua ions. 2. Structural manifestations of the Jahn-Teller effect in the beta-alums.
AuthorsTregenna-Piggott, P.L.W.; Andres, H.-P.; McIntyre, G.J.; Best, S.P.; Wilson, C.C.; Cowan, J.A.
ReferenceInorganic Chemistry (2003) 42, 135-136
Link XRef SCOPUS Google
CompoundD24 Cs1 O20 S2 Ti1 - Caesium titanium(III) bis(sulfate(VI)) dodecakis(dideuteriohydrate) - HT [ABC2X20] [cP192] [d7 c2 b a] [KAl(SO4)2*(H2O)12]
Cell12.393(3), 12.393(3), 12.393(3), 90, 90, 90
PA3- (205) V=1903.4
RemarksR=0.095000 : T =20 : =KAl(SO4)2*(H2O)12 : N
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
Cs1(4b)1
Ti1(4a)3
S1(8c)6
O1(8c)-2
O2(24d)-2
O3(24d)-2
D1(24d)1
D2(24d)1
O4(24d)-2
D3(24d)1
D4(24d)1
0.50.50.50.241
0.0.0.0.131
0.320.320.3201
0.250.250.2501
0.280.330.4301
0.050.200.3401.
0.000.220.2801
0.120.210.3101
0.16-.000.0001.
0.21-.060.0201
0.200.06-.0201
Atom (site) Oxid. B11, B22, B33, B12, B13, B23
Cs1(4b)1
Ti1(4a)3
S1(8c)6
O1(8c)-2
O2(24d)-2
O3(24d)-2
D1(24d)1
D2(24d)1
O4(24d)-2
D3(24d)1
D4(24d)1
000000
000000
0.210.210.210.090.090.09
0.490.490.49-0.0-0.0-0.0
0.560.560.290.100.14-0.0
0.650.670.51-0.00.210.02
1.141.811.080.20-0.20.08
0.751.781.74-0.10.21-0.0
0.250.620.75-0.00.050.01
0.861.011.500.21-0.00.21
1.150.951.62-0.20.220.28

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