Information card for entry 4002704

Structure parameters

• Formula: Bi3 F3 I4 O13
• Calculated formula: Bi3 F3 I4 O13
• SMILES: [F]1[Bi]2345[O]6[Bi]78([F]4)([F][Bi]16(O[I](O2)O7)(O[I](=O)O5)O[I](=O)O8)O[I](=O)O3
• Title of publication: Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response
• Authors of publication: Zhang, Min; Su, Xin; Mutailipu, Miriding; Yang, Zhihua; Pan, Shilie
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 945
• a: 10.8797 ± 0.0012 Å
• b: 10.8797 ± 0.0012 Å
• c: 6.9926 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 716.81 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No