Information card for entry 4319886

Structure parameters

• Formula: Na6 P4 Pb3 S16
• Calculated formula: Na6 P4 Pb3 S16
• SMILES: P(=S)([S-])([S-])[S-].[Pb+2].S=P([S-])([S-])[S-].[Pb+2].S=P([S-])([S-])[S-].[Pb+2].S=P([S-])([S-])[S-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: α-Na6Pb3(PS4)4, a Noncentrosymmetric Thiophosphate with the Novel, Saucer-Shaped [Pb3(PS4)4]6- Cluster, and Its Metastable, 3-Dimensionally Polymerized Allotrope β-Na6Pb3(PS4)4
• Authors of publication: Jennifer A. Aitken; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2938 - 2939
• a: 19.4527 ± 0.0002 Å
• b: 19.4527 ± 0.0002 Å
• c: 6.172 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2022.63 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No