Information card for entry 1516019

Structure parameters

• Formula: B9 Ba Li O15
• Calculated formula: B9 Ba Li O15
• Title of publication: Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment.
• Authors of publication: Reshak, A. H.; Chen, Xuean; Auluck, S.; Kamarudin, H.; Chyský, Jan; Wojciechowski, A.; Kityk, I. V.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 45
• Pages of publication: 14141 - 14150
• a: 10.973 ± 0.001 Å
• b: 10.973 ± 0.001 Å
• c: 17.049 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1777.8 ± 0.3 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0151
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No