Information card for entry 4102045

Structure parameters

• Formula: As0.5 Li0.5 Se
• Calculated formula: As0.5 Li0.5 Se
• Title of publication: Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study
• Authors of publication: Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3484 - 3495
• a: 5.557 ± 0.003 Å
• b: 5.557 ± 0.003 Å
• c: 5.557 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 171.6 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No