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Title: Materials Data on LiFe2F7 by Materials Project

Abstract

LiFe2F7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There are two shorter (1.83 Å) and two longer (2.28 Å) Li–F bond lengths. Fe3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–F bond distances ranging from 1.86–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-777151
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:
1304875
DOI:
10.17188/1304875

Citation Formats

The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304875.
The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States. doi:10.17188/1304875.
The Materials Project. 2020. "Materials Data on LiFe2F7 by Materials Project". United States. doi:10.17188/1304875. https://www.osti.gov/servlets/purl/1304875. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304875,
title = {Materials Data on LiFe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2F7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There are two shorter (1.83 Å) and two longer (2.28 Å) Li–F bond lengths. Fe3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–F bond distances ranging from 1.86–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.},
doi = {10.17188/1304875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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