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*data for ICSD #41056 Coll Code 41056 Rec Date 2000/07/15 Mod Date 2007/08/01 Chem Name Titanium Oxide - (b) Structured Ti O2 Sum O2 Ti1 ANX AX2 D(calc) 3.73 Title The soft chemical synthesis of TiO2 (B) from layered titanates Author(s) Feist, T.P.;Davies, P.K. Reference Journal of Solid State Chemistry (1992), 101, 275-295 Unit Cell 12.1787(10) 3.7412(2) 6.5249(5) 90. 107.054(4) 90. Vol 284.22 Z 8 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS24 Wyckoff i6 R Value .032 Red Cell C 3.741 6.370 6.524 106.280 89.999 107.076 142.111 Trans Red 0.000 -1.000 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments R(Bragg)=0.046, obtained by dehydration of H2 Ti3 O7, sample contained some anatase Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1940 The structure has been assigned a PDF number (experimental powder diffraction data): 46-1238 Temperature in Kelvin: 290 Structure type : VO2(HT) At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H Ti 1 +4 4 i 0.197(7) 0 0.292(11) 1. 0 Ti 2 +4 4 i 0.099(7) 0 0.705(12) 1. 0 O 1 -2 4 i 0.132(3) 0 0.004(7) 1. 0 O 2 -2 4 i 0.264(4) 0 0.653(8) 1. 0 O 3 -2 4 i 0.060(4) 0 0.371(6) 1. 0 O 4 -2 4 i 0.362(4) 0 0.293(7) 1. 0 *end for ICSD #41056 |
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3Â¥2014-04-06 12:27:09
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