Information card for entry 4316679

Structure parameters

• Formula: As Cs5 P4 Se12
• Calculated formula: As Cs5 P4 Se12
• SMILES: P12(P(=[Se])([Se-])[Se][As]34([Se]P(P(=[Se])([Se]3)[Se]4)(=[Se])[Se-])([Se]1)[Se]2)=[Se].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• Title of publication: Arsenic-Containing Chalcophosphate Molecular Anions
• Authors of publication: Collin D. Morris; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9049 - 9054
• a: 13.826 ± 0.0008 Å
• b: 13.826 ± 0.0008 Å
• c: 7.5173 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No