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Title: Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777900
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; Li3FeF6; F-Fe-Li
OSTI Identifier:
1305337
DOI:
10.17188/1305337

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305337.
Persson, Kristin, & Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States. doi:10.17188/1305337.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3FeF6 by Materials Project". United States. doi:10.17188/1305337. https://www.osti.gov/servlets/purl/1305337. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305337,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.},
doi = {10.17188/1305337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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