Information card for entry 1562623

Structure parameters

• Formula: C5 H14 B3 F12 K N2
• Calculated formula: C4.4928 H13.9776 B3 F12 K N1.9968
• Title of publication: Room-temperature ferroelectric and ferroelastic orders coexisting in a new tetrafluoroborate-based perovskite
• Authors of publication: Chen, Xiao-Xian; Zhang, X. Y.; Liu, De-Xuan; Huang, Rui-Kang; Wang, Sha-Sha; Xiong, Li-Qun; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.2964 ± 0.0017 Å
• b: 7.2964 ± 0.0017 Å
• c: 7.2964 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 388.44 ± 0.16 ų
• Cell temperature: 463 ± 0.2 K
• Ambient diffraction temperature: 463 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No