Information card for entry 1560713

Structure parameters

• Formula: Cu4 S12 Sr4 Th3
• Calculated formula: Cu4 S12 Sr4 Th2.999
• Title of publication: Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12
• Authors of publication: Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Malliakas, Christos D.; Lebègue, Sébastien; Ibers, James A.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 268
• Pages of publication: 30 - 35
• a: 8.2292 ± 0.0003 Å
• b: 11.5252 ± 0.0004 Å
• c: 11.1483 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1057.34 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No