Information card for entry 7713637

Structure parameters

• Formula: C9 Bi2 I9 S3
• Calculated formula: C9 Bi2 I9 S3
• Title of publication: Temperature symmetry breaking and properties of lead-free organic-inorganic hybrids: antimony(III) iodide and bismuth(III) iodide: (S(CH3)3)3[Sb2I9] and (S(CH3)3)3[Bi2I9]
• Authors of publication: Szklarz, Przemyslaw; Gągor, Anna; Jakubas, Ryszard; Medycki, Wojciech; Bator, Grazyna
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.7593 ± 0.001 Å
• b: 9.7593 ± 0.001 Å
• c: 23.153 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1909.7 ± 0.4 ų
• Cell temperature: 325.01 ± 0.1 K
• Ambient diffraction temperature: 325.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No