Information card for entry 7250400

Structure parameters

• Formula: B Ca O
• Calculated formula: B Ca O2.5
• Title of publication: Thermal evolution of the Ca2B2O5 crystal structure through γ ↔ β′ ↔ α phase transitions and the crystal structure of the incommensurately modulated β′-phase
• Authors of publication: Kopylova, Yu. O.; Volkov, S. N.; Krzhizhanovskaya, M. G.; Banaru, A. M.; Yukhno, V. A.; Aksenov, S. M.; Bubnova, R. S.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 4196 - 4208
• a: 3.6444 ± 0.0004 Å
• b: 5.2008 ± 0.0004 Å
• c: 11.54 ± 0.001 Å
• α: 90°
• β: 92.62 ± 0.008°
• γ: 90°
• Cell volume: 218.5 ± 0.03 ų
• Cell temperature: 699.8 ± 0.8 K
• Ambient diffraction temperature: 699.8 K
• Number of distinct elements: 3
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for significantly intense reflections: 1.5362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3453
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No