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Title: Materials Data on Li2Fe3F8 by Materials Project

Abstract

Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and corners with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.96–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- ismore » bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-776642
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; Li2Fe3F8; F-Fe-Li
OSTI Identifier:
1304343
DOI:
10.17188/1304343

Citation Formats

The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304343.
The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States. doi:10.17188/1304343.
The Materials Project. 2020. "Materials Data on Li2Fe3F8 by Materials Project". United States. doi:10.17188/1304343. https://www.osti.gov/servlets/purl/1304343. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304343,
title = {Materials Data on Li2Fe3F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and corners with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.96–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.},
doi = {10.17188/1304343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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