Information card for entry 1571646

Structure parameters

• Formula: B180 Ba12 K84 O360 Sc24
• Calculated formula: B180 Ba12 K84 O360 Sc24
• Title of publication: A bifunctional primitive strategy induces enhancements of large second harmonic generation and wide UV transmittance in rare-earth borates containing [B₅O₁₀] groups.
• Authors of publication: Li, Shuaifeng; Li, Weiming; Li, Xiang; Yang, Guangsai; Ye, Ning; Hu, Zhanggui; Wu, Yicheng; Li, Conggang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 8959 - 8965
• a: 13.0897 ± 0.0001 Å
• b: 13.0897 ± 0.0001 Å
• c: 60.7234 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9010.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No