Information card for entry 3000108

Structure parameters

• Formula: Al2 B2 K2 O7
• Calculated formula: Al2 B2 K2 O7
• 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: 8.555 ± 0.0012 Å
• b: 8.555 ± 0.0012 Å
• c: 8.443 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 535.14 ± 0.13 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 4
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections included in the refinement: 0.0259
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Goodness-of-fit parameter for all reflections included in the refinement: 1.52
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No