Information card for entry 2022652

Structure parameters

• Chemical name: Tetralithium cadmium digermanium heptasulfide
• Formula: Cd Ge2 Li4 S7
• Calculated formula: Cd Ge2 Li4 S7
• Title of publication: Crystal structure, electronic structure, and optical properties of the novel Li~4~CdGe~2~S~7~, a wide-bandgap quaternary sulfide with a polar structure derived from lonsdaleite
• Authors of publication: Craig, Andrew J.; Shin, Seung Han; Cho, Jeong Bin; Balijapelly, Srikanth; Kelly, Jordan C.; Stoyko, Stanislav S.; Choudhury, Amitava; Jang, Joon I.; Aitken, Jennifer A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 16.8354 ± 0.001 Å
• b: 6.787 ± 0.0004 Å
• c: 10.1499 ± 0.0006 Å
• α: 90°
• β: 93.71 ± 0.003°
• γ: 90°
• Cell volume: 1157.32 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0104
• Residual factor for significantly intense reflections: 0.0102
• Weighted residual factors for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections included in the refinement: 0.0239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes