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Title: Materials Data on Li5FeS4 by Materials Project

Abstract

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, cornersmore » with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°.« less

Publication Date:
Other Number(s):
mp-776781
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; Li5FeS4; Fe-Li-S
OSTI Identifier:
1304445
DOI:
10.17188/1304445

Citation Formats

The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304445.
The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States. doi:10.17188/1304445.
The Materials Project. 2020. "Materials Data on Li5FeS4 by Materials Project". United States. doi:10.17188/1304445. https://www.osti.gov/servlets/purl/1304445. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304445,
title = {Materials Data on Li5FeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°.},
doi = {10.17188/1304445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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