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Title: Materials Data on Li2VFeS4 by Materials Project

Abstract

Li2VFeS4 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.40 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms. In the second S2-more » site, S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1222803
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; Li2VFeS4; Fe-Li-S-V
OSTI Identifier:
1741815
DOI:
https://doi.org/10.17188/1741815

Citation Formats

The Materials Project. Materials Data on Li2VFeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741815.
The Materials Project. Materials Data on Li2VFeS4 by Materials Project. United States. doi:https://doi.org/10.17188/1741815
The Materials Project. 2020. "Materials Data on Li2VFeS4 by Materials Project". United States. doi:https://doi.org/10.17188/1741815. https://www.osti.gov/servlets/purl/1741815. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741815,
title = {Materials Data on Li2VFeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VFeS4 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.40 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids.},
doi = {10.17188/1741815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}