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ICSD for WWW : Details

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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=62679 Help
TitleCharge densitiy in rutile, Ti O2..
AuthorsRestori, R.;Schwarzenbach, D.;Schneider, J.R.
ReferenceActa Crystallographica B (1987) 43, 251-257
Link XRef SCOPUS SCIRUS Google
CompoundO2 Ti1 - [Rutile] Titanium dioxide [AX2] [tP6] [f a] [TiO2(tP6)]
Cell4.582(2), 4.582(2), 2.953(1), 90., 90., 90.
P42/MNM (136) V=62.
RemarksR=0.009700 : PDF =21-1276 : TEM =100 : TYP =TiO2(tP6) : MIN =Rutile :
PDF 21-1276, also anharmonic Gram-Charlier expansion calculated

Atom (site) Oxid. x, y, z, B, Occupancy
Ti1(2a)4
O1(4f)-2
00001
0.30473(4)0.30473(4)001
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Ti1(2a)4
O1(4f)-2
0.00359(2)0.00359(2)0.00259(1)-.00003(2)00
0.00348(4)0.00348(4)0.00302(3)-.00094(4)00

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