Information card for entry 7236868

Structure parameters

• Formula: C2 Ca Na2 O6
• Calculated formula: C2 Ca Na2 O6
• SMILES: C([O-])(=O)[O-].[Na+].[Ca+2].[Na+].[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: 10.0411 ± 0.001 Å
• b: 8.7472 ± 0.0008 Å
• c: 12.2267 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1073.89 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No