Crystallography Open Database

Information card for entry 2300742

Preview

Coordinates	2300742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 Ca2.818824 K2 Mg0.181176 O12
Calculated formula	C4.001 Ca2.82 K2 Mg0.18 O12.005
Title of publication	Coupling between cation and anion disorder in β-K2Ca3(CO3)4
Authors of publication	Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F.; Arefiev, Anton V.; Litasov, Konstantin D.
Journal of publication	Journal of Applied Crystallography
Year of publication	2024
Journal volume	57
Journal issue	3
a	7.5404 ± 0.0003 Å
b	16.0962 ± 0.0006 Å
c	8.7321 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1059.83 ± 0.07 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for significantly intense reflections	1.1252
Goodness-of-fit parameter for all reflections included in the refinement	0.9603
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
291386 (current)	2024-04-27	cif/ Adding structures of 2300741, 2300742 via cif-deposit CGI script.	2300742.cif