Information card for entry 4002844

Structure parameters

• Formula: Ga5 Hg4 K Se12
• Calculated formula: Ga5.001 Hg3.999 K Se12
• Title of publication: Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response
• Authors of publication: Zhou, Molin; Yang, Yi; Guo, Yangwu; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Chen, Chuangtian
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 7993
• a: 14.3203 ± 0.0005 Å
• b: 14.3203 ± 0.0005 Å
• c: 9.7057 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1723.7 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No