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Title: Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Li–F bond distances ranging from 1.98–2.07 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-776189
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; LiFeF3; F-Fe-Li
OSTI Identifier:
1304171
DOI:
10.17188/1304171

Citation Formats

The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1304171.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:10.17188/1304171.
The Materials Project. 2017. "Materials Data on LiFeF3 by Materials Project". United States. doi:10.17188/1304171. https://www.osti.gov/servlets/purl/1304171. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1304171,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Li–F bond distances ranging from 1.98–2.07 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1304171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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