Information card for entry 4330800

Structure parameters

• Formula: P16 Se1.06 Si30 Te6.94
• Calculated formula: P16 Se1.06 Si30 Te6.94
• Title of publication: Homo- and Heterovalent Substitutions in the New Clathrates I Si30P16Te8-xSex and Si30+xP16-xTe8-xBrx: Synthesis, Crystal Structure, and Thermoelectric Properties
• Authors of publication: Nikolay S. Abramchuk; Wilder Carrillo-Cabrera; Igor Veremchuk; Niels Oeschler; Andrei V. Olenev; Yurii Prots; Ulrich Burkhardt; Evgeny V. Dikarev; Yuri Grin; Andrei V. Shevelkov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11396 - 11405
• a: 9.9411 ± 0.0006 Å
• b: 9.9411 ± 0.0006 Å
• c: 9.9411 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 982.43 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 223
• Hermann-Mauguin space group symbol: P m -3 n
• Hall space group symbol: -P 4n 2 3
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No