U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3FeS3 by Materials Project
Abstract
Li3FeS3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-768288
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3FeS3; Fe-Li-S
- OSTI Identifier:
- 1298326
- DOI:
- https://doi.org/10.17188/1298326
Citation Formats
The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298326.
The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1298326
The Materials Project. 2020.
"Materials Data on Li3FeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1298326. https://www.osti.gov/servlets/purl/1298326. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298326,
title = {Materials Data on Li3FeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeS3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing SLi4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1298326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}