Information card for entry 7130236

Structure parameters

• Formula: Ba5.94 Cs1.06 I0.94 P20 Si12
• Calculated formula: Ba5.94 Cs1.065 I0.935 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: 15.8615 ± 0.0006 Å
• b: 15.8615 ± 0.0006 Å
• c: 15.8615 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3990.6 ± 0.3 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: 0.0137
• Residual factor for significantly intense reflections: 0.0115
• Weighted residual factors for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No