Crystallography Open Database

Information card for entry 7250401

Preview

Coordinates	7250401.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, Yulia; Volkov, Sergey; Krzhizhanovskaya, Maria; Banaru, Alexandru; Yukhno, Valentina A.; Bubnova, Rimma; Aksenov, Sergey
Journal of publication	CrystEngComm
Year of publication	2025
a	3.6429 Å
b	5.2104 Å
c	11.6055 Å
α	90°
β	92.277°
γ	90°
Cell volume	220.11 Å³
Cell temperature	850 ± 0.7 K
Ambient diffraction temperature	850 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	0.1752
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for significantly intense reflections	2.3548
Goodness-of-fit parameter for all reflections included in the refinement	1.2859
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.	7250401.cif