Information card for entry 4104389

Structure parameters

• Formula: I6 O18 Ti Tl2
• Calculated formula: I6 O18 Ti Tl2
• SMILES: [I](O[Ti](O[I](=O)=O)(O[I](=O)=O)(O[I](=O)=O)(O[I](=O)=O)O[I](=O)=O)(=O)=O.[Tl+].[Tl+]
• Title of publication: Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6 (A = Li, Na, K, Rb, Cs, Tl)
• Authors of publication: Hong-Young Chang; Sang-Hwan Kim; Kang Min Ok; P. Shiv Halasyamani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6865 - 6873
• a: 11.4167 ± 0.0006 Å
• b: 11.4167 ± 0.0006 Å
• c: 11.3953 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1286.29 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No