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

Title: Materials Data on Li3FeS3 by Materials Project

Abstract

Li3FeS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.05 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Fe–S bond distances ranging from 2.20–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe3+more » atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-752670
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; Li3FeS3; Fe-Li-S
OSTI Identifier:
1288722
DOI:
https://doi.org/10.17188/1288722

Citation Formats

The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288722.
The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1288722
The Materials Project. 2017. "Materials Data on Li3FeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1288722. https://www.osti.gov/servlets/purl/1288722. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1288722,
title = {Materials Data on Li3FeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.05 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Fe–S bond distances ranging from 2.20–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.},
doi = {10.17188/1288722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}