Crystallography Open Database

Information card for entry 7241723

Preview

Coordinates	7241723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca0.5 Cs0.5 P S4 Sm0.5
Calculated formula	Ca0.5 Cs0.5 P S4 Sm0.5
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	9.1778 ± 0.0003 Å
b	9.2037 ± 0.0003 Å
c	16.6857 ± 0.0005 Å
α	90°
β	103.778 ± 0.0013°
γ	90°
Cell volume	1368.88 ± 0.08 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	0.0247
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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