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Title: Materials Data on Li2FeF4 by Materials Project

Abstract

Li2FeF4 crystallizes in the orthorhombic Pna2_1 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 distorted LiF4 trigonal pyramids that share corners with five equivalent FeF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–79°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.70 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with five equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded inmore » a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted corner-sharing FLi3Fe tetrahedra.« less

Publication Date:
Other Number(s):
mp-777471
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:
1305103
DOI:
10.17188/1305103

Citation Formats

The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305103.
The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States. doi:10.17188/1305103.
The Materials Project. 2020. "Materials Data on Li2FeF4 by Materials Project". United States. doi:10.17188/1305103. https://www.osti.gov/servlets/purl/1305103. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305103,
title = {Materials Data on Li2FeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeF4 crystallizes in the orthorhombic Pna2_1 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 distorted LiF4 trigonal pyramids that share corners with five equivalent FeF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–79°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.70 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with five equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted corner-sharing FLi3Fe tetrahedra.},
doi = {10.17188/1305103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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