Information card for entry 3000100

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: 12.5806 ± 0.0014 Å
• b: 12.5806 ± 0.0014 Å
• c: 12.7947 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1753.7 ± 0.4 ų
• Cell temperature: 323 K
• Ambient diffraction temperature: 323 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: 0.0296
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for significantly intense reflections: 3.3
• Goodness-of-fit parameter for all reflections included in the refinement: 3.28
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No