Information card for entry 2022291

Structure parameters

• Common name: lithium lead silicon sulfide
• Chemical name: Dilithium lead silicon tetrasulfide
• Formula: Li2 Pb S4 Si
• Calculated formula: Li2 Pb S4 Si
• SMILES: [S-][Si]([S-])([S-])[S-].[Pb+2].[Li+].[Li+]
• Title of publication: Synthesis, crystal structure, and electronic structure of Li~2~PbSiS~4~: a quaternary thiosilicate with a compressed chalcopyrite-like structure
• Authors of publication: Stoyko, Stanislav S.; Craig, Andrew J.; Kotchey, Joshua W.; Aitken, Jennifer A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 1 - 10
• a: 6.4618 ± 0.0001 Å
• b: 6.4618 ± 0.0001 Å
• c: 7.7333 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 322.903 ± 0.011 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.0278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes