Information card for entry 4510303

Structure parameters

• Common name: K2.33Na0.67B6O10Br
• Formula: B6 Br K2.33 Na0.67 O10
• Calculated formula: B6 Br K2.322 Na0.678 O10
• Title of publication: Noncentrosymmetric versus Centrosymmetric: Influence of the Na+Substitution on Structural Transition and Second-Harmonic Generation Property
• Authors of publication: Han, Shujuan; Wang, Ying; Pan, Shilie; Dong, Xiaoyu; Wu, Hongping; Han, Jian; Yang, Yun; Yu, Hongwei; Bai, Chunyan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1794
• a: 10.05 ± 0.002 Å
• b: 10.05 ± 0.002 Å
• c: 8.816 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 771.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No