Crystallography Open Database

Information card for entry 1577452

Preview

Coordinates	1577452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl0.11 I0.89 Li7 S7 Si2
Calculated formula	Cl0.1098 I0.8902 Li7.004 S7 Si2
Title of publication	Superionic Lithium Mobility in Low Symmetry Li7Si2S7I Polymorph Accessed via Si2S7 Dimer Reorientation
Authors of publication	Han, Guopeng; Collins, Christopher M.; Sonni, Manel; Daniels, Luke M.; Vasylenko, Andrij; Chen, Ruiyong; Robertson, Craig; Dyer, Matthew Stephen; Claridge, John B.; Rosseinsky, Matthew J.
Journal of publication	Chemical Science
Year of publication	2026
a	9.0345 ± 0.0003 Å
b	6.0176 ± 0.0002 Å
c	11.9234 ± 0.0004 Å
α	90.314 ± 0.003°
β	91.048 ± 0.003°
γ	90.677 ± 0.003°
Cell volume	648.06 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
306666 (current)	2026-06-26	cif/ Adding structures of 1577452, 1577453, 1577454 via cif-deposit CGI script.	1577452.cif