Information card for entry 7048174

Structure parameters

• Formula: Ca4 Na3 O15 P3 Te
• Calculated formula: Ca4 Na3 O15 P3 Te
• SMILES: [Na+].[Ca+2].[O-][Te](=O)[O-].O=P([O-])([O-])[O-].[Ca+2].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Na+].[Ca+2].[Na+]
• Title of publication: Na₃Ca₄(TeO₃)(PO₄)₃: a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance.
• Authors of publication: Li, Zhuang; Zhang, Shengzi; Yin, Wenlong; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 48
• Pages of publication: 17198 - 17201
• a: 10.711 ± 0.0003 Å
• b: 10.711 ± 0.0003 Å
• c: 6.8995 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 685.5 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No