Information card for entry 1566269

Structure parameters

• Formula: Ba K2 P2 S6
• Calculated formula: Ba K2 P2 S6
• Title of publication: Unprecedented Mid-Infrared Nonlinear Optical Materials Achieved by Crystal Structure Engineering, a Case Study of (KX)P2S6(X=Sb, Bi, Ba)
• Authors of publication: Nguyen, Vivian; Ji, Bingheng; Wu, Kui; Zhang, Bingbing; Wang, Jian
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.3592 ± 0.0013 Å
• b: 14.4324 ± 0.0014 Å
• c: 6.7939 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.8 ± 0.2 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No