Information card for entry 2109025

Structure parameters

• Common name: mimetite
• Formula: As3 Cl O12 Pb5
• Calculated formula: As3 Cl O12 Pb5
• SMILES: [Cl-].[Pb+2].[Pb+2].[O-][As](=O)([O-])[O-].[Pb+2].[Pb+2].[Pb+2].[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-]
• Title of publication: Role of lone-pair electron localization in temperature-induced phase transitions in mimetite
• Authors of publication: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 10.2722 ± 0.0003 Å
• b: 10.2722 ± 0.0003 Å
• c: 7.4537 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 681.13 ± 0.04 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No