Information card for entry 1547493

Structure parameters

• Formula: Ba8 Cu14 Ge6 P26
• Calculated formula: Ba8 Cu13.988 Ge6.008 P25.998
• Title of publication: High-efficiency Thermoelectric Ba8Cu14Ge6P26: Bridging the gap between tetrel-based and tetrel-free clathrates
• Authors of publication: Wang, Jian; Lebedev, Oleg I.; Lee, Kathleen; Dolyniuk, Juli-Anna; Klavins, Peter; Bux, Sabah K.; Kovnir, Kirill
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 10.0626 ± 0.0008 Å
• b: 10.0626 ± 0.0008 Å
• c: 10.0626 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.9 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0189
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No