Information card for entry 4303209

Structure parameters

• Formula: P Pb Rb S1.56 Se2.43
• Calculated formula: P Pb Rb S1.62 Se2.38
• 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: 6.604 ± 0.0013 Å
• b: 6.856 ± 0.0014 Å
• c: 17.594 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 796.6 ± 0.3 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: 0.0449
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No