Information card for entry 1562707

Structure parameters

• Formula: Ba2 Cu2 S5 Th
• Calculated formula: Ba2 Cu2 S5 Th
• Title of publication: Synthesis, crystal structure, and optical properties of Ba2Cu2ThS5, and electronic structures of Ba2Cu2ThS5 and Ba2Cu2US5
• Authors of publication: Mesbah, Adel; Lebègue, Sébastien; Klingsporn, Jordan M.; Stojko, Wojciech; Van Duyne, Richard P.; Ibers, James A.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2013
• Journal volume: 200
• Pages of publication: 349 - 353
• a: 13.5616 ± 0.0008 Å
• b: 4.1159 ± 0.0002 Å
• c: 9.3548 ± 0.0006 Å
• α: 90°
• β: 115.891 ± 0.004°
• γ: 90°
• Cell volume: 469.76 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No