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Title: Materials Data on LiFe2F7 by Materials Project

Abstract

LiFe2F7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiFe2F7 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is three shorter (1.96 Å) and one longer (1.98 Å) Li–F bond length. Fe3+ is bonded to six F1- atoms to form a mixture of distorted edge and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-777447
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:
1305078
DOI:
10.17188/1305078

Citation Formats

The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1305078.
The Materials Project. Materials Data on LiFe2F7 by Materials Project. United States. doi:10.17188/1305078.
The Materials Project. 2017. "Materials Data on LiFe2F7 by Materials Project". United States. doi:10.17188/1305078. https://www.osti.gov/servlets/purl/1305078. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1305078,
title = {Materials Data on LiFe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2F7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiFe2F7 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is three shorter (1.96 Å) and one longer (1.98 Å) Li–F bond length. Fe3+ is bonded to six F1- atoms to form a mixture of distorted edge and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1305078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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