Information card for entry 4333827

Structure parameters

• Formula: Pb2 Se25 Ti7 Tl18
• Calculated formula: Pb2 Se25 Ti7 Tl18
• Title of publication: New Quaternary Chalcogenides, Tl18Pb2M7Q25 (M= Ti, Zr, and Hf;Q= S and Se): Crystal Structure, Electronic Structure, and Electrical Transport Properties
• Authors of publication: Cheriyedath Raj Sankar; Anna Becker; Abdeljalil Assoud; Holger Kleinke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1895 - 1900
• a: 17.6758 ± 0.0016 Å
• b: 17.6758 ± 0.0016 Å
• c: 17.6758 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5522.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No