Information card for entry 3000114

Structure parameters

• Formula: B3 Li O5
• Calculated formula: B3 Li O5
• Title of publication: Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
• Authors of publication: Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
• Journal of publication: Crystals
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 93
• a: 8.478 ± 0.005 Å
• b: 7.398 ± 0.004 Å
• c: 5.22 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 327.4 ± 0.3 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for significantly intense reflections: 1.49
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No