Crystallography Open Database

Information card for entry 1577453

Preview

Coordinates	1577453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl0.12 I0.88 Li7 S7 Si2
Calculated formula	Cl0.1186 I0.8814 Li7.001 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	9.0486 ± 0.0005 Å
b	6.0273 ± 0.0003 Å
c	11.9663 ± 0.0006 Å
α	90.135 ± 0.004°
β	90.937 ± 0.004°
γ	90.498 ± 0.004°
Cell volume	652.51 ± 0.06 Å³
Cell temperature	241 ± 3 K
Ambient diffraction temperature	241 ± 3 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	0.0324
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0391
Weighted residual factors for all reflections included in the refinement	0.041
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1577453.cif