Information card for entry 7706794

Structure parameters

• Formula: Cu3 P S4
• Calculated formula: Cu3 P S4
• Title of publication: A series of M₃PS₄ (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.
• Authors of publication: Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 4129 - 4132
• a: 7.2789 ± 0.0016 Å
• b: 6.3341 ± 0.0014 Å
• c: 6.0828 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 280.45 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0147
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No