Information card for entry 2108765

Structure parameters

• Formula: La3 Li6.27 O12 Ta1.09 Zr0.91
• Calculated formula: La3.003 Li6.0726 O12 Ta1.088 Zr0.912
• Title of publication: Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)
• Authors of publication: Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 123 - 130
• a: 12.8775 ± 0.0002 Å
• b: 12.8775 ± 0.0002 Å
• c: 12.8775 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2135.48 ± 0.06 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 K
• Number of distinct elements: 5
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: MLZ SR9B (hot source)
• Diffraction radiation wavelength: 0.793 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes