Information card for entry 4303207

Structure parameters

• Formula: Cs P Pb S3.46 Se0.54
• Calculated formula: Cs P Pb S3.446 Se0.554
• Title of publication: Soft-Hard Acid-Base Interactions: Probing Coordination Preferences of Sulfur and Selenium in Mixed Chalcophosphates in the Family APbPS4-xSex (A = K, Rb, Cs; x= 0-4)
• Authors of publication: Alexander Rothenberger; Collin Morris; Hsien-Hau Wang; Duck Young Chung; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9036 - 9040
• a: 6.3226 ± 0.0004 Å
• b: 6.806 ± 0.0003 Å
• c: 18.0909 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 778.48 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No