Information card for entry 1552754

Structure parameters

• Formula: Al B3 Cs F O6
• Calculated formula: Al B3 Cs F O6
• Title of publication: CsAlB3O6F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability
• Authors of publication: Liu, Hongkun; Wang, Ying; Zhang, Bingbing; Yang, Zhihua; Pan, Shilie
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 694 - 698
• a: 8.064 ± 0.003 Å
• b: 11.97 ± 0.004 Å
• c: 7.036 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 679.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No