Information card for entry 7244955

Structure parameters

• Formula: Ag3 B6 I O10
• Calculated formula: Ag2.998 B6 I O10
• Title of publication: Where the extraordinaries meet: a cascade of isosymmetrical superionic phase transitions and negative thermal expansion in a novel silver salt-inclusion borate halide
• Authors of publication: Volkov, Sergey; Charkin, Dmitri O.; Arsentev, Maxim; Aksenov, Sergey; Manelis, Lev; Krzhizhanovskaya, Maria; Sinelshikova, Olga; Ugolkov, Valeriy Leonidovich; Povolotskiy, Alexey; Shilovskikh, Vladimir; Antonov, Andrey; Bubnova, Rimma
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.7726 ± 0.0007 Å
• b: 9.5739 ± 0.0005 Å
• c: 8.4899 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1038.18 ± 0.1 ų
• Cell temperature: 673 ± 0.6 K
• Ambient diffraction temperature: 673 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for significantly intense reflections: 3
• Goodness-of-fit parameter for all reflections included in the refinement: 2.37
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No