Crystallography Open Database

Information card for entry 7250398

Preview

Coordinates	7250398.cif
Original paper (by DOI)	HTML

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	3.6489 Å
b	5.2142 Å
c	11.601 Å
α	90°
β	92.336°
γ	90°
Cell volume	220.538 Å³
Cell temperature	900 ± 0.8 K
Ambient diffraction temperature	900 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	0.068
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for significantly intense reflections	2.1742
Goodness-of-fit parameter for all reflections included in the refinement	2.0051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300679 (current)	2025-07-06	cif/ Updating files of 7250398, 7250399, 7250400, 7250401, 7250402, 7250403, 7250404, 7250405, 7250406, 7250407, 7250408, 7250409 Original log message: Adding full bibliography for 7250398--7250409.cif.	7250398.cif
299698	2025-05-16	cif/ Adding structures of 7250398, 7250399, 7250400, 7250401, 7250402, 7250403, 7250404, 7250405, 7250406, 7250407, 7250408, 7250409 via cif-deposit CGI script.	7250398.cif