Information card for entry 4102046

Structure parameters

• Formula: As Li Se2
• Calculated formula: As Li Se2
• 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: 12.2872 ± 0.0014 Å
• b: 5.5419 ± 0.0007 Å
• c: 5.5533 ± 0.0006 Å
• α: 90°
• β: 113.117 ± 0.008°
• γ: 90°
• Cell volume: 347.79 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No