Information card for entry 4003957

Structure parameters

• Formula: Cs2 F5 I Mo O4
• Calculated formula: Cs2 F5 I Mo O4
• Title of publication: A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation
• Authors of publication: Hu, Yilei; Jiang, Xingxing; Wu, Chao; Huang, Zhipeng; Lin, Zheshuai; Humphrey, Mark G.; Zhang, Chi
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 12.2153 ± 0.0006 Å
• b: 10.4656 ± 0.0004 Å
• c: 7.856 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.31 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No