Information card for entry 4119041

Structure parameters

• Formula: Ge K4 P4 Se12
• Calculated formula: Ge K4 P4 Se12
• SMILES: [Se-]P(=[Se])([Se][Ge]12[Se]P(=[Se])([Se-])P([Se]1)(=[Se])[Se-])P(=[Se])([Se-])[Se]2.[K+].[K+].[K+].[K+]
• 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: 13.9465 ± 0.0004 Å
• b: 7.2435 ± 0.0002 Å
• c: 24.0511 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2429.68 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1178
• 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