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

Title: Materials Data on Li2Fe2S3 by Materials Project

Abstract

Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.62 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to two equivalent Li1+ and three equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-755457
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; Li2Fe2S3; Fe-Li-S
OSTI Identifier:
1290017
DOI:
10.17188/1290017

Citation Formats

The Materials Project. Materials Data on Li2Fe2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290017.
The Materials Project. Materials Data on Li2Fe2S3 by Materials Project. United States. doi:10.17188/1290017.
The Materials Project. 2020. "Materials Data on Li2Fe2S3 by Materials Project". United States. doi:10.17188/1290017. https://www.osti.gov/servlets/purl/1290017. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290017,
title = {Materials Data on Li2Fe2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.62 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to two equivalent Li1+ and three equivalent Fe2+ atoms.},
doi = {10.17188/1290017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: