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Title: Materials Data on Li3Fe2F9 by Materials Project

Abstract

Li3Fe2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.04 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.26 Å. Fe3+ is bonded to six F1- atoms to form distorted face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.87–2.11 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to two Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and onemore » Fe3+ atom. 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-776689
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; Li3Fe2F9; F-Fe-Li
OSTI Identifier:
1304380
DOI:
10.17188/1304380

Citation Formats

The Materials Project. Materials Data on Li3Fe2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304380.
The Materials Project. Materials Data on Li3Fe2F9 by Materials Project. United States. doi:10.17188/1304380.
The Materials Project. 2020. "Materials Data on Li3Fe2F9 by Materials Project". United States. doi:10.17188/1304380. https://www.osti.gov/servlets/purl/1304380. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304380,
title = {Materials Data on Li3Fe2F9 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.04 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.26 Å. Fe3+ is bonded to six F1- atoms to form distorted face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.87–2.11 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to two Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1304380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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