Information card for entry 7056918

Structure parameters

• Formula: Ba1.75 Li0.5 Se4 Sn
• Calculated formula: Ba1.7475 Li0.5025 Se4 Sn
• Title of publication: Four new quaternary chalcogenides A2Ba7Sn4Q16 (A = Li, Na; Q = S, Se): syntheses, crystal structures determination, nonlinear optical performances investigation
• Authors of publication: Abudurusuli, Ailijiang; Wu, Kui; Pan, Shilie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3350
• a: 15.1628 ± 0.0005 Å
• b: 15.1628 ± 0.0005 Å
• c: 15.1628 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3486.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No