Crystallography Open Database

Information card for entry 7718270

Preview

Coordinates	7718270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca0.44 Ga1.33 Na0.44 S2.67
Calculated formula	Ca0.444444 Ga1.33333 Na0.444444 S2.66667
Title of publication	NaCaGa<sub>3</sub>S<sub>6</sub>: a mixed alkali metal and alkaline earth metal sulfide with a distinctive [Ga<sub>5</sub>S<sub>10</sub>]<sub>∞</sub> layered framework.
Authors of publication	Chen, Jiale; Zhou, Haipeng; Sha, Huimin; Liu, Jinfeng; Zhu, Xiu; Xu, Guisheng; Wang, Jiankang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	13
Pages of publication	5526 - 5531
a	6.9613 ± 0.0005 Å
b	14.6439 ± 0.0009 Å
c	20.1221 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2051.3 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0387
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
300879 (current)	2025-07-06	cif/ Updating files of 7718270 Original log message: Adding full bibliography for 7718270.cif.	7718270.cif
298297	2025-03-06	cif/ Adding structures of 7718270 via cif-deposit CGI script.	7718270.cif