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Title: Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.50 Å. In the third 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, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ andmore » one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-776684
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; Li3FeF6; F-Fe-Li
OSTI Identifier:
1304375
DOI:
10.17188/1304375

Citation Formats

The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304375.
The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States. doi:10.17188/1304375.
The Materials Project. 2020. "Materials Data on Li3FeF6 by Materials Project". United States. doi:10.17188/1304375. https://www.osti.gov/servlets/purl/1304375. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304375,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.50 Å. In the third 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, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom.},
doi = {10.17188/1304375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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