Information card for entry 4512474

Structure parameters

• Common name: Na3Ba2B6O12F
• Formula: B6 Ba2 F Na3 O12
• Calculated formula: B6 Ba2 F Na3 O12
• SMILES: B1(OB(OB(O1)[O-])[O-])[O-].[Na+].[F-].[Ba+2].B1(OB(OB(O1)[O-])[O-])[O-].[Ba+2].[Na+].[Na+]
• Title of publication: Na3Ba2(B3O6)2F: Next Generation of Deep-Ultraviolet Birefringent Materials
• Authors of publication: Zhang, Hui; Zhang, Min; Pan, Shilie; Yang, Zhihua; Wang, Zheng; Bian, Qiang; Hou, Xueling; Yu, Hongwei; Zhang, Fangfang; Wu, Kui; Yang, Feng; Peng, Qinjun; Xu, Zuyan; Chang, Kelvin B.; Poeppelmeier, Kenneth R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 523
• a: 7.3489 ± 0.001 Å
• b: 7.3489 ± 0.001 Å
• c: 12.642 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 591.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0128
• Residual factor for significantly intense reflections: 0.0124
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No