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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=96775 Help
TitleStructure and stability of alpha- and beta-(Ti2 Se). Electron diffraction versus density-functional theory calculations.
AuthorsAlbe, K.; Weirich, T.E.
ReferenceIC&volume=59&fpage=18&details=yes target=icsd_help>Acta Crystallographica A (2003) 59, 18-21
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CompoundSe1 Ti2 - Titanium selenide (2/1) - beta [NO2] [oP36] [c9] []
Cell17.923, 3.455, 9.517, 90, 90, 90
PNMA (62) V=589.33
RemarksT
At least one temperature factor missing in the paper.
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.
No R value given in the paper.

Atom (site) Oxid. x, y, z, B, Occupancy
Ti1(4c)0
Ti2(4c)0
Ti3(4c)0
Ti4(4c)0
Ti5(4c)0
Ti6(4c)0
Se1(4c)0
Se2(4c)0
Se3(4c)0
0.220.750.7501
0.340.750.0301
0.140.750.0801
0.390.750.3501
0.030.750.3801
0.510.250.3801
0.230.250.9601
0.420.250.1601
0.120.250.2801

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