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Title: Materials Data on Li3FeF5 by Materials Project

Abstract

Li3FeF5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–F bond distances ranging from 1.91–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.23 Å. 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 1.90–1.99 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.25 Å. There aremore » five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-776683
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; Li3FeF5; F-Fe-Li
OSTI Identifier:
1304374
DOI:
10.17188/1304374

Citation Formats

The Materials Project. Materials Data on Li3FeF5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1304374.
The Materials Project. Materials Data on Li3FeF5 by Materials Project. United States. doi:10.17188/1304374.
The Materials Project. 2017. "Materials Data on Li3FeF5 by Materials Project". United States. doi:10.17188/1304374. https://www.osti.gov/servlets/purl/1304374. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1304374,
title = {Materials Data on Li3FeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeF5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–F bond distances ranging from 1.91–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.23 Å. 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 1.90–1.99 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom.},
doi = {10.17188/1304374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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