Information card for entry 7236867

Structure parameters

• Formula: C3 Ca2 Na2 O9
• Calculated formula: C3 Ca2 Na2 O9
• SMILES: C([O-])(=O)[O-].[Na+].[Ca+2].[Na+].[O-]C([O-])=[O].[Ca+2].[O-]C(=O)[O-]
• Title of publication: Explorations of new UV nonlinear optical materials in the Na2CO3‒CaCO3system
• Authors of publication: Song, Yunxia; Luo, Min; Zhao, Dan; Peng, Guang; Lin, Chensheng; Ye, Ning
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 34
• Pages of publication: 8758
• a: 4.972 ± 0.0009 Å
• b: 11.068 ± 0.003 Å
• c: 7.1271 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 392.2 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 38
• Hermann-Mauguin space group symbol: A m m 2
• Hall space group symbol: A 2 -2
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No