Information card for entry 7129268

Structure parameters

• Formula: As30 Au16 Ba8
• Calculated formula: As30 Au16 Ba8
• Title of publication: Unprecedented superstructure in the type I family of clathrates
• Authors of publication: Yox, Philip; Lebedev, Oleg I.; Donadio, Davide; Kovnir, Kirill
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 15.1473 ± 0.0014 Å
• b: 15.2189 ± 0.0014 Å
• c: 10.9542 ± 0.001 Å
• α: 90°
• β: 90.502 ± 0.002°
• γ: 90°
• Cell volume: 2525.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No