Information card for entry 7102351

Structure parameters

• Common name: Cesium selenophosphate
• Chemical name: Cesium selenophosphate
• Formula: Cs5 P5 Se12
• Calculated formula: Cs5 P5 Se12
• SMILES: [Cs+].[Cs+].[Cs+].[Se]1P(P(=[Se])([Se][P]21[Se]P(P(=[Se])([Se]2)[Se-])(=[Se])[Se-])[Se-])(=[Se])[Se-].[Cs+].[Cs+]
• Title of publication: Low valent phosphorus in the molecular anions [P5Se12]5- and beta-[P6Se12]4-: phase change behavior and near infrared second harmonic generation.
• Authors of publication: Chung, In; Jang, Joon I; Gave, Matthew A; Weliky, David P; Kanatzidis, Mercouri G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 4998 - 5000
• a: 13.9677 ± 0.0013 Å
• b: 13.9677 ± 0.0013 Å
• c: 7.5462 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1472.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No