Information card for entry 1571503

Structure parameters

• Formula: Ba3 Cl F14 K Zr2
• Calculated formula: Ba3 Cl F14 K Zr2
• Title of publication: KBa₃M₂F₁₄Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties.
• Authors of publication: Yan, Mei; Hu, Chun-Li; Tang, Ru-Ling; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 8500 - 8505
• a: 5.7502 ± 0.0002 Å
• b: 5.7502 ± 0.0002 Å
• c: 10.2521 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 338.98 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 115
• Hermann-Mauguin space group symbol: P -4 m 2
• Hall space group symbol: P -4 -2
• Residual factor for all reflections: 0.0103
• Residual factor for significantly intense reflections: 0.0102
• Weighted residual factors for significantly intense reflections: 0.0236
• Weighted residual factors for all reflections included in the refinement: 0.0236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No