skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiCrS2 by Materials Project

Abstract

LiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4226
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCrS2; Cr-Li-S
OSTI Identifier:
1207978
DOI:
10.17188/1207978

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCrS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207978.
Persson, Kristin, & Project, Materials. Materials Data on LiCrS2 by Materials Project. United States. doi:10.17188/1207978.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCrS2 by Materials Project". United States. doi:10.17188/1207978. https://www.osti.gov/servlets/purl/1207978. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207978,
title = {Materials Data on LiCrS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.},
doi = {10.17188/1207978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: