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

Title: Materials Data on LiFeS2 by Materials Project

Abstract

LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-756094
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; LiFeS2; Fe-Li-S
OSTI Identifier:
1290345
DOI:
10.17188/1290345

Citation Formats

The Materials Project. Materials Data on LiFeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290345.
The Materials Project. Materials Data on LiFeS2 by Materials Project. United States. doi:10.17188/1290345.
The Materials Project. 2020. "Materials Data on LiFeS2 by Materials Project". United States. doi:10.17188/1290345. https://www.osti.gov/servlets/purl/1290345. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290345,
title = {Materials Data on LiFeS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.},
doi = {10.17188/1290345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: