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Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 1.98–2.24 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.89 Å) and four longer (2.02 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-778347
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; LiFeF4; F-Fe-Li
OSTI Identifier:
1305533
DOI:
10.17188/1305533

Citation Formats

The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305533.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305533.
The Materials Project. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305533. https://www.osti.gov/servlets/purl/1305533. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305533,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 1.98–2.24 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.89 Å) and four longer (2.02 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.},
doi = {10.17188/1305533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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