Information card for entry 1559616

Structure parameters

• Formula: Bi K3 S3
• Calculated formula: Bi K3 S3
• SMILES: [K+].[S-][Bi]([S-])[S-].[K+].[K+]
• Title of publication: Mechanistic insight of KBiQ₂ (Q = S, Se) using panoramic synthesis towards synthesis-by-design.
• Authors of publication: McClain, Rebecca; Malliakas, Christos D.; Shen, Jiahong; He, Jiangang; Wolverton, Chris; González, Gabriela B; Kanatzidis, Mercouri G.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1378 - 1391
• a: 9.44906 ± 0.00012 Å
• b: 9.44906 ± 0.00012 Å
• c: 9.44906 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 843.657 ± 0.019 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.0832
• Goodness-of-fit parameter for all reflections: 1.53
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No