Information card for entry 4003025

Structure parameters

• Formula: Bi2 Cl3 Cs3 I6
• Calculated formula: Bi2 Cl3 Cs3 I6
• SMILES: I[Bi](I)I.[Cl-].[Cs+].[Cs+].I[Bi](I)I.[Cl-].[Cl-].[Cs+]
• Title of publication: From 0D Cs3Bi2I9 to 2D Cs3Bi2I6Cl3: Dimensional Expansion Induces a Direct Band Gap but Enhances Electron‒Phonon Coupling
• Authors of publication: McCall, Kyle M.; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Alexander, Grant C. B.; Wessels, Bruce W.; Kanatzidis, Mercouri G.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2644
• a: 8.2432 ± 0.0017 Å
• b: 8.2432 ± 0.0017 Å
• c: 10.021 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 589.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 164
• Hermann-Mauguin space group symbol: P -3 m 1
• Hall space group symbol: -P 3 2"
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No