Information card for entry 4119040

Structure parameters

• Formula: Cs4 Ge P4 S12
• Calculated formula: Cs4 Ge P4 S12
• SMILES: [Ge]12(SP(P(=S)([S-])S1)(=S)[S-])SP(=S)([S-])P(=S)([S-])S2.[Cs+].[Cs+].[Cs+].[Cs+]
• Title of publication: Molecular Germanium Selenophosphate Salts: Phase-Change Properties and Strong Second Harmonic Generation
• Authors of publication: Collin D. Morris; In Chung; Sungoh Park; Connor M. Harrison; Daniel J. Clark; Joon I. Jang; Mercouri G. Kanatzidis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20733 - 20744
• a: 12.6475 ± 0.0006 Å
• b: 8.302 ± 0.0003 Å
• c: 24.2428 ± 0.0013 Å
• α: 90°
• β: 102.012 ± 0.004°
• γ: 90°
• Cell volume: 2489.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No