Information card for entry 7227022

Structure parameters

• Formula: B6 Br0.79 Cl0.21 K3 O10
• Calculated formula: B6 Br0.792 Cl0.208 K3 O10
• Title of publication: Chemical engineering of mixed halide hexaborates as nonlinear optical materials
• Authors of publication: Xia, Mingjun; Hou, Zhanyu; Yang, Yi; Xu, Bo; Liu, Lijuan; Wang, Xiaoyang; Lin, Zheshuai; Li, R.K.; Chen, Chuangtian
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.1051 ± 0.0006 Å
• b: 10.1051 ± 0.0006 Å
• c: 8.855 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 783.07 ± 0.09 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: 0.0163
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No