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Title: Materials Data on Li3(FeS2)2 by Materials Project

Abstract

Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with six equivalent FeS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and a faceface with one LiS5 square pyramid. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Li–S bond distances ranging from 2.55–2.87 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight equivalent LiS5 square pyramids, corners with eight equivalent FeS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.49–2.98 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with six equivalent LiS5 square pyramids, an edgeedge with one LiS6 octahedra,more » edges with two equivalent LiS5 square pyramids, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Fe–S bond distances ranging from 2.25–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe+2.50+ atoms to form distorted edge-sharing SLi4Fe2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-768335
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; Li3(FeS2)2; Fe-Li-S
OSTI Identifier:
1298372
DOI:
10.17188/1298372

Citation Formats

The Materials Project. Materials Data on Li3(FeS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298372.
The Materials Project. Materials Data on Li3(FeS2)2 by Materials Project. United States. doi:10.17188/1298372.
The Materials Project. 2020. "Materials Data on Li3(FeS2)2 by Materials Project". United States. doi:10.17188/1298372. https://www.osti.gov/servlets/purl/1298372. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298372,
title = {Materials Data on Li3(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with six equivalent FeS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and a faceface with one LiS5 square pyramid. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Li–S bond distances ranging from 2.55–2.87 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight equivalent LiS5 square pyramids, corners with eight equivalent FeS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.49–2.98 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with six equivalent LiS5 square pyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Fe–S bond distances ranging from 2.25–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe+2.50+ atoms to form distorted edge-sharing SLi4Fe2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1298372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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