Information card for entry 1571333

Structure parameters

• Formula: Ca Ga6 Mg6 Se16
• Calculated formula: Ca Ga6 Mg6 Se16
• SMILES: [Ga]([Se-])([Se-])([Se-])[Se][Ga]([Se-])[Se-].[Ga]1([Se-])([Se-])[Se][Ga]([Se-])([Se-])[Se][Ga]([Se-])[Se][Ga]([Se-])[Se]1.[Ca+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2]
• Title of publication: Wide band gap selenide infrared nonlinear optical materials A^IIMg₆Ga₆Se₁₆ with strong SHG responses and high laser-induced damage thresholds.
• Authors of publication: Wang, Linan; Chu, Dongdong; Yang, Zhihua; Li, Junjie; Pan, Shilie
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 6577 - 6582
• a: 17.5327 ± 0.0003 Å
• b: 17.5327 ± 0.0003 Å
• c: 7.7603 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2065.89 ± 0.07 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 174
• Hermann-Mauguin space group symbol: P -6
• Hall space group symbol: P -6
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No