Information card for entry 4004048

Structure parameters

• Formula: Ba0.25 Ca3.42 Mg1.18 Sb11 Yb10.15
• Calculated formula: Ba0.2472 Ca3.4166 Mg1.1824 Sb11 Yb10.153
• Title of publication: Evolution of Thermoelectric Properties in the Triple Cation Zintl Phase: Yb13–xCaxBaMgSb11 (x = 1–6)
• Authors of publication: Perez, Christopher J.; Cerretti, Giacomo; Wille, Elizabeth L. K.; Devlin, Kasey P.; Grewal, Navtej S.; Justl, Andrew P.; Wood, Maxwell; Bux, Sabah K.; Kauzlarich, Susan M.
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 8059 - 8069
• a: 16.6247 ± 0.0015 Å
• b: 16.6247 ± 0.0015 Å
• c: 22.222 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6141.7 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No