Information card for entry 1565001

Structure parameters

• Formula: La6 S14 Si2 Zr0.52
• Calculated formula: La6 S14 Si2 Zr0.518
• Title of publication: Synthesis-Enabled Exploration of Chiral and Polar Multivalent Quaternary Sulfides
• Authors of publication: Akopov, Georgiy; Hewage, Nethmi; Yox, Philip; Viswanathan , Gayatri; Lee, Shannon; Hulsebosch, Liam; Cady, Sarah; Paterson, Alexander L.; Perras, Frédéric A.; Xu, Wenqian; Wu, Kui; Mudryk, Yaroslav; Kovnir, Kirill
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.3189 ± 0.0006 Å
• b: 10.3189 ± 0.0006 Å
• c: 5.7543 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 530.63 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No