Information card for entry 4345816

Structure parameters

• Chemical name: barium sodium fluoride borate
• Formula: B7 Ba12 F4 Na O21
• Calculated formula: B7 Ba12 F4 Na O21
• SMILES: B([O-])([O-])[O-].[Ba+2].[O-]B([O-])[O-].B([O-])([O-])[O-].[Ba+2].[O-]B([O-])[O-].[Ba+2].[O-]B([O-])[O-].[Ba+2].[O-]B([O-])[O-].[Ba+2].[Ba+2].[F-].[F-].[Na+].[F-].[Ba+2].[Ba+2].[Ba+2].B([O-])([O-])[O-].[F-].[Ba+2].[Ba+2].[Ba+2]
• Title of publication: Growth and Optical Properties of LixNa1-xBa12(BO3)7F4 Fluoride Borates with "Antizeolite" Structure.
• Authors of publication: Bekker, Tatyana B.; Rashchenko, Sergey V.; Solntsev, Vladimir P.; Yelisseyev, Alexander P.; Kragzhda, Alexander A.; Bakakin, Vladimir V.; Seryotkin, Yuriy V.; Kokh, Alexander E.; Kokh, Konstantin A.; Kuznetsov, Artem B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5411 - 5419
• a: 13.59612 ± 0.00013 Å
• b: 13.59612 ± 0.00013 Å
• c: 14.9394 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2761.62 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No