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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=280094 Help
TitleIodo-oxyapatite, the first example from a new class of modulated apatites.
AuthorsHenning, P.A.;Lidin, S.;Petricek, V.
ReferenceIC&volume=55&fpage=165&details=yes target=icsd_help>Acta Crystallographica B (1999) 55, 165-169
Link XRef SCOPUS Google
CompoundCa15 I1 O37 P9 - 15-calcium iodide oxide nonakis(phosphate(V)) [A9B15XY37] [hP124] [i7 h4 f3 e3 b] []
Cell9.567(1), 9.567(1), 20.754(2), 90., 90., 120.
P63/M (176) V=1645.07
RemarksR=0.093700 : M D
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.

Atom (site) Oxid. x, y, z, B, Occupancy
O1(6h)-2
O2(12i)-2
O3(6h)-2
O4(12i)-2
O5(12i)-2
O6(12i)-2
O7(12i)-2
P1(6h)5
P2(12i)5
Ca1(4f)2
Ca2(4f)2
Ca3(4f)2
Ca4(6h)2
Ca5(12i)2
I1(2b)-1
I2(4e)-1
O8(4e)-2
O9(4e)-2
0.470.590.2501
0.450.580.5901
0.480.320.2501
0.480.330.5801
0.260.360.1901
0.280.370.5101
0.240.310.8601
0.370.400.2501
0.360.390.5801
0.330.660.1601
0.330.660.5001
0.330.660.8201
0.240.000.2501
0.270.010.5801
00000.7(
000.1700.17
000.2300.35
000.3800.14
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
O1(6h)-2
O2(12i)-2
O3(6h)-2
O4(12i)-2
O5(12i)-2
O6(12i)-2
O7(12i)-2
P1(6h)5
P2(12i)5
Ca1(4f)2
Ca2(4f)2
Ca3(4f)2
Ca4(6h)2
Ca5(12i)2
I1(2b)-1
I2(4e)-1
O8(4e)-2
O9(4e)-2
0.010.010.060.0000
0.010.010.060.0000
0.010.010.010.0100
0.010.010.010.0100
0.020.050.030.03-.02-.02
0.020.050.030.03-.02-.02
0.020.050.030.03-.02-.02
0.000.000.000.0000
0.000.000.000.0000
0.010.010.000.0000
0.010.010.000.0000
0.010.010.000.0000
0.050.010.010.0100
0.020.010.010.000.000.00
0.000.000.050.0000
0.000.000.050.0000
0.000.000.050.0000
0.000.000.050.0000

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