Information card for entry 7711161

Structure parameters

• Formula: C64 H54 N4 P2 Ru2 S4
• Calculated formula: C64 H54 N4 P2 Ru2 S4
• Title of publication: Wide band gap thiophosphates ASrPS4 (A=Li, Na, K, Rb, Cs): cation size effect induced successive structure transformation
• Authors of publication: Huang, Yi; Huang, Junben; Zhang, Yong
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 34.2817 ± 0.0003 Å
• b: 34.2817 ± 0.0003 Å
• c: 13.16739 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13401.5 ± 0.2 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No