Information card for entry 4003704

Structure parameters

• Formula: Ba F2 Mo2 O10 Se2
• Calculated formula: Ba F2 Mo2 O10 Se2
• Title of publication: Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
• Authors of publication: Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 9688 - 9695
• a: 12.3556 ± 0.0012 Å
• b: 11.0024 ± 0.0011 Å
• c: 7.2861 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 990.48 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No