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Title: Materials Data on Li2Fe2S3 by Materials Project

Abstract

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. Fe2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form SLi2Fe4 octahedra that share corners with four equivalent SLi2Fe4 octahedra, corners with six equivalent SLi3Fe2 square pyramids, and edges with four equivalent SLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent SLi2Fe4 octahedra, corners with four equivalent SLi3Fe2 square pyramids, edges with two equivalent SLi2Fe4 octahedra, and edges with two equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 44–75°.

Publication Date:
Other Number(s):
mp-757098
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; Li2Fe2S3; Fe-Li-S
OSTI Identifier:
1290703
DOI:
10.17188/1290703

Citation Formats

The Materials Project. Materials Data on Li2Fe2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290703.
The Materials Project. Materials Data on Li2Fe2S3 by Materials Project. United States. doi:10.17188/1290703.
The Materials Project. 2020. "Materials Data on Li2Fe2S3 by Materials Project". United States. doi:10.17188/1290703. https://www.osti.gov/servlets/purl/1290703. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1290703,
title = {Materials Data on Li2Fe2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. Fe2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form SLi2Fe4 octahedra that share corners with four equivalent SLi2Fe4 octahedra, corners with six equivalent SLi3Fe2 square pyramids, and edges with four equivalent SLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent SLi2Fe4 octahedra, corners with four equivalent SLi3Fe2 square pyramids, edges with two equivalent SLi2Fe4 octahedra, and edges with two equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 44–75°.},
doi = {10.17188/1290703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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