Information card for entry 1543136

Structure parameters

• Chemical name: Methylammonium potassium bismuth chloride double perovskite
• Formula: C2 Bi Cl6 K N2
• Calculated formula: C2 Bi Cl6 K N2
• SMILES: [Bi](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[K+].[NH3+]C.[NH3+]C
• Title of publication: The synthesis, structure and electronic properties of a lead-free hybrid inorganic‒organic double perovskite (MA)2KBiCl6(MA = methylammonium)
• Authors of publication: Wei, Fengxia; Deng, Zeyu; Sun, Shijing; Xie, Fei; Kieslich, Gregor; Evans, Donald M.; Carpenter, Michael A.; Bristowe, Paul D.; Cheetham, Anthony K.
• Journal of publication: Mater. Horiz.
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 328
• a: 7.8372 ± 0.0002 Å
• b: 7.8372 ± 0.0002 Å
• c: 20.9938 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1116.72 ± 0.05 ų
• Cell temperature: 297.8 ± 0.2 K
• Ambient diffraction temperature: 297.8 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No