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Title: Materials Data on Li(FeS2)2 by Materials Project

Abstract

Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLiFe3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1040470
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; Li(FeS2)2; Fe-Li-S
OSTI Identifier:
1405336
DOI:
https://doi.org/10.17188/1405336

Citation Formats

The Materials Project. Materials Data on Li(FeS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1405336.
The Materials Project. Materials Data on Li(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1405336
The Materials Project. 2020. "Materials Data on Li(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1405336. https://www.osti.gov/servlets/purl/1405336. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1405336,
title = {Materials Data on Li(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLiFe3 tetrahedra.},
doi = {10.17188/1405336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}