Information card for entry 1560483

Structure parameters

• Formula: Ba3 Cl0.91 O14.09 Si4 Ti2
• Calculated formula: Ba3 Cl0.911 O14.089 Si4 Ti2
• Title of publication: A fresnoite-structure-related mixed valent titanium(III/IV) chlorosilicate, Ba3Ti2Si4O14Cl: A flux crystal growth route to Ti(III) containing oxides
• Authors of publication: Abeysinghe, Dileka; Smith, Mark D.; zur Loye, Hans-Conrad
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2017
• Journal volume: 250
• Pages of publication: 128 - 133
• a: 8.6717 ± 0.0002 Å
• b: 8.6717 ± 0.0002 Å
• c: 18.6492 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1402.39 ± 0.06 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 127
• Hermann-Mauguin space group symbol: P 4/m b m
• Hall space group symbol: -P 4 2ab
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No