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Title: Materials Data on Li2FeF4 by Materials Project

Abstract

Li2FeF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.94–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+more » and one Fe2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-778532
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; Li2FeF4; F-Fe-Li
OSTI Identifier:
1305599
DOI:
10.17188/1305599

Citation Formats

The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305599.
The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States. doi:10.17188/1305599.
The Materials Project. 2020. "Materials Data on Li2FeF4 by Materials Project". United States. doi:10.17188/1305599. https://www.osti.gov/servlets/purl/1305599. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305599,
title = {Materials Data on Li2FeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.94–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.},
doi = {10.17188/1305599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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