Information card for entry 3000112

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: 8.5843 ± 0.0009 Å
• b: 8.5843 ± 0.0009 Å
• c: 8.486 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 541.56 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0269
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0231
• Weighted residual factors for all reflections included in the refinement: 0.0236
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No