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Title: Materials Data on LiFeF6 by Materials Project

Abstract

LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.

Publication Date:
Other Number(s):
mp-1222351
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; LiFeF6; F-Fe-Li
OSTI Identifier:
1679397
DOI:
https://doi.org/10.17188/1679397

Citation Formats

The Materials Project. Materials Data on LiFeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679397.
The Materials Project. Materials Data on LiFeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1679397
The Materials Project. 2020. "Materials Data on LiFeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1679397. https://www.osti.gov/servlets/purl/1679397. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1679397,
title = {Materials Data on LiFeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.},
doi = {10.17188/1679397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}