Information card for entry 7129064

Structure parameters

• Formula: Ba10 Fe7.755 O12 S18 Si3 Zn5.245
• Calculated formula: Ba10 Fe7.72 O12 S18 Si3 Zn5.28
• Title of publication: A High Dimensional Oxysulfide Built from Large Iron-based Clusters with Partial Charge-Ordering
• Authors of publication: Almoussawi, Batoul; Arevalo-Lopez, Angel M.; Simon, Pardis; Kabbour, Houria
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 13.338 ± 0.0001 Å
• b: 13.338 ± 0.0001 Å
• c: 13.338 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.86 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections included in the refinement: 0.0275
• Goodness-of-fit parameter for significantly intense reflections: 1.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No