Information card for entry 4117367

Structure parameters

• Formula: Ba3 Cl2 Ga5 K Se10
• Calculated formula: Ba3 Cl2 Ga5 K Se10
• Title of publication: Noncentrosymmetric Inorganic Open-Framework Chalcohalides with Strong Middle IR SHG and Red Emission: Ba3AGa5Se10Cl2 (A = Cs, Rb, K)
• Authors of publication: Peng Yu; Liu-Jiang Zhou; Ling Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2227 - 2235
• a: 8.6341 ± 0.0007 Å
• b: 8.6341 ± 0.0007 Å
• c: 15.644 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No