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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 to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent LiF6 octahedra, edges with three equivalent LiF6 octahedra, edges with three equivalent FeF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (1.97 Å) and three longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–F bond lengths are 2.11 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–F bond lengths are 1.97 Å. F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharingmore » FLi3Fe trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-777475
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:
1305107
DOI:
10.17188/1305107

Citation Formats

The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305107.
The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States. doi:10.17188/1305107.
The Materials Project. 2020. "Materials Data on Li3FeF6 by Materials Project". United States. doi:10.17188/1305107. https://www.osti.gov/servlets/purl/1305107. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305107,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {The Materials Project},
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 to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent LiF6 octahedra, edges with three equivalent LiF6 octahedra, edges with three equivalent FeF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (1.97 Å) and three longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–F bond lengths are 2.11 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–F bond lengths are 1.97 Å. F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids.},
doi = {10.17188/1305107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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