Information card for entry 7130243

Structure parameters

• Formula: Ba6 Br Cs P20 Si12
• Calculated formula: Ba6 Br Cs0.978 P20 Si12
• Title of publication: Semiconducting silicon–phosphorus frameworks for caging exotic polycations
• Authors of publication: Yox, Philip; Porter, Andrew P.; Dorn, Rick W.; Kyveryga, Victoria; Rossini, Aaron J.; Kovnir, Kirill
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.8173 ± 0.0004 Å
• b: 15.8173 ± 0.0004 Å
• c: 15.8173 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3957.28 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0136
• Residual factor for significantly intense reflections: 0.0133
• Weighted residual factors for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No