Information card for entry 7128039

Structure parameters

• Formula: B4 Ba F4 O5
• Calculated formula: B4 Ba F4 O5
• Title of publication: BaB₄O₅F₄ with reversible phase transition featuring unprecedented fundamental building blocks of [B₁₆O₂₁F₁₆] in the <i>α</i>-phase and [B₄O₆F₄] in the <i>β</i>-phase.
• Authors of publication: Zhang, Wenbin; Guo, Siru; Han, Shujuan; Wang, Liying; Zhou, Xin; Yang, Zhihua; Pan, Shilie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 34
• Pages of publication: 4182 - 4185
• a: 4.835 ± 0.0002 Å
• b: 18.9867 ± 0.0006 Å
• c: 8.4861 ± 0.0003 Å
• α: 90°
• β: 122.835 ± 0.002°
• γ: 90°
• Cell volume: 654.57 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No