Information card for entry 7236344

Structure parameters

• Chemical name: Methylammonium Thallium bismuth bromide double perovskite
• Formula: C2 Bi Br6 N2 Tl
• Calculated formula: C2.0004 Bi Br6 N2.0004 Tl
• Title of publication: Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
• Authors of publication: Deng, Zeyu; Wei, Fengxia; Sun, Shijing; Kieslich, Gregor; Cheetham, Anthony K.; Bristowe, Paul D.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 31
• Pages of publication: 12025
• a: 11.7616 ± 0.0005 Å
• b: 11.7616 ± 0.0005 Å
• c: 11.7616 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.04 ± 0.12 ų
• Cell temperature: 298.3 ± 0.3 K
• Ambient diffraction temperature: 298.3 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No