Information card for entry 1561722

Structure parameters

• Common name: Ba3ThSe7
• Formula: Ba3 Se7 Th
• Calculated formula: Ba3 Se7 Th
• SMILES: [Th]12([Se][Se]1)([Se][Se]2)([Se-])([Se-])[Se][Th]12([Se][Se]1)([Se][Se]2)([Se-])([Se-])[Se].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
• Title of publication: Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2
• Authors of publication: Prakash, Jai; Mesbah, Adel; Beard, Jessica; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 231
• Pages of publication: 163 - 168
• a: 12.42134 ± 0.00017 Å
• b: 5.7911 ± 0.0001 Å
• c: 9.50388 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 683.645 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 44
• Hermann-Mauguin space group symbol: I m m 2
• Hall space group symbol: I 2 -2
• Residual factor for all reflections: 0.0083
• Residual factor for significantly intense reflections: 0.008
• Weighted residual factors for significantly intense reflections: 0.0171
• Weighted residual factors for all reflections included in the refinement: 0.0172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No