Information card for entry 7118491

Structure parameters

• Chemical name: Methyl Ammonium Bismuth iodide
• Formula: C3 H18 Bi2 I9 N3
• Calculated formula: C2.9998 H17.9994 Bi2 I9 N3
• Title of publication: Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic-inorganic material as a potential absorber for photovoltaics.
• Authors of publication: Eckhardt, Kai; Bon, Volodymyr; Getzschmann, Jürgen; Grothe, Julia; Wisser, Florian M.; Kaskel, Stefan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 3058 - 3060
• a: 8.5843 ± 0.0012 Å
• b: 8.5843 ± 0.0012 Å
• c: 21.69 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1384.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No