Information card for entry 4336456

Structure parameters

• Formula: Ba7 Fe2 O0.5 S12.5 U
• Calculated formula: Ba7 Fe2 O0.5 S12.5 U
• Title of publication: The Flexible Ba7UM2S12.5O0.5 (M = V, Fe) Compounds: Syntheses, Structures and Spectroscopic, Resistivity, and Electronic Properties
• Authors of publication: Adel Mesbah; Wojciech Stojko; Christos D. Malliakas; Sébastien Lebègue; Nicolas Clavier; James A. Ibers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12057 - 12063
• a: 15.875 ± 0.0004 Å
• b: 15.875 ± 0.0004 Å
• c: 9.6296 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2426.81 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0139
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 2.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes