Crystallography Open Database

Information card for entry 7250399

Preview

Coordinates	7250399.cif
Original paper (by DOI)	HTML

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, Yulia; Volkov, Sergey; Krzhizhanovskaya, Maria; Banaru, Alexandru; Yukhno, Valentina A.; Bubnova, Rimma; Aksenov, Sergey
Journal of publication	CrystEngComm
Year of publication	2025
a	3.6486 ± 0.0003 Å
b	5.2056 ± 0.0004 Å
c	11.5352 ± 0.001 Å
α	90°
β	92.607 ± 0.007°
γ	90°
Cell volume	218.86 ± 0.03 Å³
Cell temperature	750 ± 0.6 K
Ambient diffraction temperature	750 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	0.0564
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.041
Goodness-of-fit parameter for significantly intense reflections	1.3942
Goodness-of-fit parameter for all reflections included in the refinement	1.2063
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
299698 (current)	2025-05-16	cif/ Adding structures of 7250398, 7250399, 7250400, 7250401, 7250402, 7250403, 7250404, 7250405, 7250406, 7250407, 7250408, 7250409 via cif-deposit CGI script.	7250399.cif