Information card for entry 7250405

Structure parameters

• Formula: B2 Ca2 O5
• Calculated formula: B2 Ca2 O5
• 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: 3.6124 ± 0.0003 Å
• b: 5.1861 ± 0.0003 Å
• c: 11.5194 ± 0.0008 Å
• α: 90°
• β: 92.945 ± 0.006°
• γ: 90°
• Cell volume: 215.52 ± 0.03 ų
• Cell temperature: 300.1 ± 0.6 K
• Ambient diffraction temperature: 300.1 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: 0.0323
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for significantly intense reflections: 1.7753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6587
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No