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Title: Materials Data on Li5FeS4 by Materials Project

Abstract

Li5FeS4 crystallizes in the triclinic P1 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 a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.53 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In themore » fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.35–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757165
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:
1290726
DOI:
10.17188/1290726

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5FeS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290726.
Persson, Kristin, & Project, Materials. Materials Data on Li5FeS4 by Materials Project. United States. doi:10.17188/1290726.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li5FeS4 by Materials Project". United States. doi:10.17188/1290726. https://www.osti.gov/servlets/purl/1290726. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1290726,
title = {Materials Data on Li5FeS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li5FeS4 crystallizes in the triclinic P1 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 a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.53 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.35–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1290726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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