Information card for entry 7128040

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: 4.8464 ± 0.0002 Å
• b: 18.6556 ± 0.0006 Å
• c: 14.1231 ± 0.0005 Å
• α: 90°
• β: 91.934 ± 0.0012°
• γ: 90°
• Cell volume: 1276.18 ± 0.08 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No