Information card for entry 2021213

Structure parameters

• Chemical name: Tridecasodium distrontium ditantalum nonaphosphate
• Formula: Na13 O36 P9 Sr2 Ta2
• Calculated formula: Na13 O36 P9 Sr2 Ta2
• SMILES: [Ta]12(OP(=O)([O-])[O-])(OP(=O)([O-])O[Ta](OP(=O)([O-])[O-])(OP(O2)(=O)[O-])(OP(=O)([O-])[O-])(OP(=O)([O-])[O-])OP(=O)(O1)[O-])(OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Sr+2].[Sr+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: Novel tantalum phosphate Na~13~Sr~2~Ta~2~(PO~4~)~9~: synthesis, crystal structure, DFT calculations and Dy^3+^-activated fluorescence performance
• Authors of publication: Zhao, Ji; Zhao, Dan; Xue, Ya-Li; Zhong, Qiu; Zhang, Shi-Rui; Liu, Bao-Zhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• a: 9.0062 ± 0.0005 Å
• b: 9.0062 ± 0.0005 Å
• c: 23.1525 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1626.34 ± 0.15 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: 0.0208
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes