Information card for entry 4131246

Structure parameters

• Chemical name: Bis(methylammonium) Thallium(I) Bismuth Hexabromide
• Formula: C2 H12 Bi Br6 N2 Tl
• Calculated formula: C2.0004 Bi Br6 N2.0004 Tl
• Title of publication: Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption.
• Authors of publication: Slavney, Adam H.; Leppert, Linn; Bartesaghi, Davide; Gold-Parker, Aryeh; Toney, Michael F.; Savenije, Tom J.; Neaton, Jeffrey B.; Karunadasa, Hemamala I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 14
• Pages of publication: 5015 - 5018
• a: 11.9173 ± 0.001 Å
• b: 11.9173 ± 0.001 Å
• c: 11.9173 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1692.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No