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Title: Materials Data on Li5FeS4 by Materials Project

Abstract

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first 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 octahedramore » tilt angles range from 64–67°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-756173
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:
1290430
DOI:
10.17188/1290430

Citation Formats

The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290430.
The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States. doi:10.17188/1290430.
The Materials Project. 2020. "Materials Data on Li5FeS4 by Materials Project". United States. doi:10.17188/1290430. https://www.osti.gov/servlets/purl/1290430. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290430,
title = {Materials Data on Li5FeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first 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 64–67°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.},
doi = {10.17188/1290430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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