Information card for entry 4003352

Structure parameters

• Formula: B3 Cs O7 Si
• Calculated formula: B3 Cs O7 Si
• Title of publication: CsSiB3O7: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Discovered by the Combination of Electron Diffraction and First-Principles Calculations
• Authors of publication: Zhou, Zhengyang; Qiu, Yi; Liang, Fei; Palatinus, Lukáš; Poupon, Morgane; Yang, Tao; Cong, Rihong; Lin, Zheshuai; Sun, Junliang
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 2203
• a: 9.2171 Å
• b: 10.027 Å
• c: 6.9348 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 640.913 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for significantly intense reflections: 4.56
• Goodness-of-fit parameter for all reflections included in the refinement: 4.34
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No