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Title: Materials Data on LiFe2F7 by Materials Project

Abstract

LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.84–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+more » and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1176753
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; LiFe2F7; F-Fe-Li
OSTI Identifier:
1744078
DOI:
https://doi.org/10.17188/1744078

Citation Formats

The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744078.
The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1744078
The Materials Project. 2020. "Materials Data on LiFe2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1744078. https://www.osti.gov/servlets/purl/1744078. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1744078,
title = {Materials Data on LiFe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.84–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.},
doi = {10.17188/1744078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}