Information card for entry 4518151

Structure parameters

• Formula: Ba F2 Mo2 O10 Se2
• Calculated formula: Ba F2 Mo2 O10 Se2
• Title of publication: Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation
• Authors of publication: Lin, Lin; Jiang, Xingxing; Wu, Chao; Li, Longhua; Lin, Zheshuai; Huang, Zhipeng; Humphrey, Mark G.; Zhang, Chi
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2020
• a: 12.3643 ± 0.0015 Å
• b: 11.0325 ± 0.0016 Å
• c: 7.2946 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 995.1 ± 0.2 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: 0.054
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No