Information card for entry 4510302

Structure parameters

• Common name: K2.87Na0.13B6O10Br
• Formula: B6 Br K2.87 Na0.13 O10
• Calculated formula: B6 Br K2.874 Na0.126 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: 10.071 ± 0.003 Å
• b: 10.071 ± 0.003 Å
• c: 8.824 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 775.1 ± 0.5 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: 0.0453
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No