Information card for entry 7714118

Structure parameters

• Formula: Ba6 Se12 Si2
• Calculated formula: Ba6 Se12 Si2
• Title of publication: Phase Width, and Physical Properties of the Barium Tetrel Selenides Ba6Si2-xGexSe12 (x = 0, 0.5, 1, and 1.5) with Ultralow Thermal Conductivity
• Authors of publication: Menezes, Luke T.; Assoud, Abdeljalil; Kleinke, Holger
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.183 ± 0.0012 Å
• b: 12.2668 ± 0.0016 Å
• c: 12.3522 ± 0.0017 Å
• α: 109.281 ± 0.003°
• β: 104.699 ± 0.003°
• γ: 100.447 ± 0.003°
• Cell volume: 1215.7 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No