Information card for entry 7236989

Structure parameters

• Formula: Cl6 Cs2 Fe Na
• Calculated formula: Cl6 Cs2 Fe Na
• SMILES: [Cs+].[Na+].[Fe](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[Cs+]
• Title of publication: Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br9
• Authors of publication: Wei, Fengxia; Brivio, Federico; Wu, Yue; Sun, Shijing; Bristowe, Paul D.; Cheetham, Anthony K.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 3573
• a: 10.3403 ± 0.00013 Å
• b: 10.3403 ± 0.00013 Å
• c: 10.3403 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1105.6 ± 0.02 ų
• Cell temperature: 299.5 ± 0.8 K
• Ambient diffraction temperature: 299.5 ± 0.8 K
• Number of distinct elements: 4
• 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: 0.0186
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No