Information card for entry 3000105

Structure parameters

• Formula: B2 Ba O4
• Calculated formula: B2 Ba O4
• 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: 12.5761 ± 0.0003 Å
• b: 12.5761 ± 0.0003 Å
• c: 12.6453 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1732.02 ± 0.14 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 3
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for significantly intense reflections: 4
• Goodness-of-fit parameter for all reflections included in the refinement: 4
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No