Information card for entry 4002980

Structure parameters

• Formula: C3 H0 Br Cs0 N0 O25 Y8 Zn0
• Calculated formula: C3 Br O25 Y8
• Title of publication: Refractive Index Modulates Second-Harmonic Responses in RE8O(CO3)3(OH)15X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials
• Authors of publication: Cao, Liling; Song, Yunxia; Peng, Guang; Luo, Min; Yang, Yi; Lin, Chen-sheng; Zhao, Dan; Xu, Feng; Lin, Zheshuai; Ye, Ning
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2130
• a: 9.4927 ± 0.0009 Å
• b: 9.4927 ± 0.0009 Å
• c: 14.752 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1151.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No