Crystallography Open Database

Information card for entry 7241718

Preview

Coordinates	7241718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca0.5 Cs0.5 Nd0.5 P S4
Calculated formula	Ca0.5 Cs0.5 Nd0.5 P S4
Title of publication	Dimensional reduction upon calcium incorporation in Cs0.3(Ca0.3Ln0.7)PS4 and Cs0.5(Ca0.5Ln0.5)PS4
Authors of publication	Klepov, Vladislav V.; Kocevski, Vancho; Besmann, Theodore M.; zur Loye, Hans-Conrad
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	831 - 840
a	9.197 ± 0.0002 Å
b	9.2233 ± 0.0002 Å
c	16.7149 ± 0.0004 Å
α	90°
β	103.871 ± 0.0008°
γ	90°
Cell volume	1376.52 ± 0.05 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
261601 (current)	2021-02-05	cif/ Updating files of 7241712, 7241713, 7241714, 7241715, 7241716, 7241717, 7241718, 7241719, 7241720, 7241721, 7241722, 7241723, 7241724 Original log message: Adding full bibliography for 7241712--7241724.cif.	7241718.cif
259728	2020-12-10	cif/ Adding structures of 7241712, 7241713, 7241714, 7241715, 7241716, 7241717, 7241718, 7241719, 7241720, 7241721, 7241722, 7241723, 7241724 via cif-deposit CGI script.	7241718.cif