Information card for entry 7701680

Structure parameters

• Formula: Ba Cu5.74 Se0.69 Te6.31
• Calculated formula: Ba Cu5.744 Se0.689 Te6.309
• Title of publication: Effect of mixed occupancies on the thermoelectric properties of BaCu_6-xSe_1-yTe_6+y polychalcogenides.
• Authors of publication: Jafarzadeh, Parisa; Rodrigues, Maegan R.; Shi, Yixuan; Assoud, Abdeljalil; Zou, Tianze; Kycia, Jan B.; Kleinke, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 25
• Pages of publication: 9357 - 9364
• a: 6.9819 ± 0.0006 Å
• b: 6.9819 ± 0.0006 Å
• c: 6.9819 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 340.35 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 200
• Hermann-Mauguin space group symbol: P m -3
• Hall space group symbol: -P 2 2 3
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0248
• Weighted residual factors for all reflections included in the refinement: 0.0259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No