Information card for entry 7237523

Structure parameters

• Formula: C6 Ba2 Ca N6 O6
• Calculated formula: C6 Ba2 Ca1.00002 N6 O6
• Title of publication: Ba2M(C3N3O3)2 (M = Mg, Ca): potential UV birefringent materials with strengthened optical anisotropy originating from the (C3N3O3)3− group
• Authors of publication: Li, Zhuang; Liang, Fei; Guo, Yangwu; Lin, Zheshuai; Yao, Jiyong; Zhang, Guochun; Yin, Wenlong; Wu, Yicheng; Chen, Chuangtian
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 47
• Pages of publication: 12879
• a: 7.061 ± 0.0006 Å
• b: 7.061 ± 0.0006 Å
• c: 17.976 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 776.17 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No