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Title: Materials Data on Li6FeS4 by Materials Project

Abstract

Li6FeS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.33–2.40 Å. Fe2+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.18–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and onemore » Fe2+ atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 9-coordinate geometry to eight Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to six Li1+ and two equivalent Fe2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1176979
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; Li6FeS4; Fe-Li-S
OSTI Identifier:
1704973
DOI:
https://doi.org/10.17188/1704973

Citation Formats

The Materials Project. Materials Data on Li6FeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704973.
The Materials Project. Materials Data on Li6FeS4 by Materials Project. United States. doi:https://doi.org/10.17188/1704973
The Materials Project. 2020. "Materials Data on Li6FeS4 by Materials Project". United States. doi:https://doi.org/10.17188/1704973. https://www.osti.gov/servlets/purl/1704973. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1704973,
title = {Materials Data on Li6FeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6FeS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.33–2.40 Å. Fe2+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.18–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 9-coordinate geometry to eight Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to six Li1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1704973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}