Information card for entry 7244953

Structure parameters

• Formula: B6 I Na3 O10
• Calculated formula: B6 I Na3 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: 12.8162 ± 0.0006 Å
• b: 9.9063 ± 0.0005 Å
• c: 7.6762 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 974.58 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0394
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No