Information card for entry 7233715

Structure parameters

• Formula: B3 Ba7 Br O13 Si
• Calculated formula: B3 Ba7 Br O13 Si
• Title of publication: Ba4(BO3)3(SiO4).Ba3X (X = Cl, Br): new salt-inclusion borosilicate halides as potential deep UV nonlinear optical materials
• Authors of publication: Xiaoxia Lin; Fangfang Zhang; Shilie Pan; Hongwei Yu; Fangyuan Zhang; Xiaoyu Dong; Shujuan Han; Lingyun Dong; Chunyan Bai; Zheng Wang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4257 - 4264
• a: 11.279 ± 0.003 Å
• b: 11.279 ± 0.003 Å
• c: 7.324 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 806.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No