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*data for ICSD #172916
Coll Code 172916
Rec Date 2008/02/01
Chem Name Titanium Oxide
Structured Ti O2
Sum O2 Ti1
ANX AX2
Min Name Anatase
D(calc) 3.89
Title Structural characterization of the hollandite host lattice for the
confinement of radioactive cesium: Quantification of the amorphous
phase taking into account the incommensurate modulated character of
the crystallized part
Author(s) Leinekugel-le-Cocq-Errien, A.Y.;Deniard, P.;Jobic, S.;Gautier,
E.;Evain, M.;Aubin, V.;Bart, F.
Reference Journal of Solid State Chemistry
(2007), 180(1), 322-330
Unit Cell 3.78500(7) 3.78500(7) 9.5133(2) 90. 90. 90.
Vol 136.28
Z 4
Space Group I 41/a m d Z
SG Number 141
Cryst Sys tetragonal
Pearson tI12
Wyckoff e b
R Value 0.0869
Red Cell I 3.785 3.785 5.457 110.288 110.288 89.999 68.145
Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500
Comments Hollandite/anatase mixture with 47.2 % hollandite, for
hollandite phase see coll-code=172915
Hollandite synthesized by dry route
Compound with mineral name: Anatase
Rietveld profile refinement applied
Temperature in Kelvin: 293
Temperature factors available
Structure type : TiO2(tI12)
X-ray diffraction (powder)
Atom # OX SITE x y z SOF H ITF(U)
Ti 1 +4 4 b 0 0.25 0.375 1. 0 .007
O 1 -2 8 e 0 0.25 0.1663(3) 1. 0 .013
Std. Notes Transformation Method: Tidy
Std. Cell 3.7850 3.7850 9.5133 90 90 90
Std. Vol. 136.29
Std. Z 4
Std. SG I41/AMDZ
Std. Atom
Atom # OX SITE x y z SOF
Ti 1 +4 4 b 0 .25 .375 1.
O 1 -2 8 e 0 .25 .16630 1.
*end for ICSD #172916 |
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