Crystallography Open Database

Information card for entry 1564997

Preview

Coordinates	1564997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	La6 S14 Si2 Ti0.62
Calculated formula	La6 S14 Si2 Ti0.624
Title of publication	Synthesis-Enabled Exploration of Chiral and Polar Multivalent Quaternary Sulfides
Authors of publication	Akopov, Georgiy; Hewage, Nethmi; Yox, Philip; Viswanathan , Gayatri; Lee, Shannon; Hulsebosch, Liam; Cady, Sarah; Paterson, Alexander L.; Perras, Frédéric A.; Xu, Wenqian; Wu, Kui; Mudryk, Yaroslav; Kovnir, Kirill
Journal of publication	Chemical Science
Year of publication	2021
a	10.297 ± 0.005 Å
b	10.297 ± 0.005 Å
c	5.772 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	530 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.018
Residual factor for significantly intense reflections	0.0153
Weighted residual factors for significantly intense reflections	0.0278
Weighted residual factors for all reflections included in the refinement	0.0283
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
270029 (current)	2021-10-20	cif/ Adding structures of 1564997, 1564998, 1564999, 1565000, 1565001, 1565002, 1565003, 1565004, 1565005, 1565006, 1565007, 1565008, 1565009, 1565010, 1565011, 1565012 via cif-deposit CGI script.	1564997.cif