Information card for entry 4316677

Structure parameters

• Formula: As2 K6 P6 Se18
• Calculated formula: As2 K6 P6 Se18
• SMILES: [K+].[Se]=P1(P([Se][As]([Se]P(P([Se][As]2[Se]P(P(=[Se])([Se-])[Se]2)(=[Se])[Se-])(=[Se])[Se-])(=[Se])[Se-])[Se]1)(=[Se])[Se-])[Se-].[K+].[K+].[K+].[K+].[K+]
• 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: 8.0898 ± 0.0005 Å
• b: 23.3142 ± 0.0018 Å
• c: 12.1919 ± 0.0007 Å
• α: 90°
• β: 124.809 ± 0.004°
• γ: 90°
• Cell volume: 1888 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No