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Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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, edges with two equivalent LiF6 octahedra, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Li–F bond distances ranging from 1.89–2.42 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Fe–F bond distances ranging from 1.84–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing FLi3Fe trigonalmore » pyramids. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1176693
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; LiFeF4; F-Fe-Li
OSTI Identifier:
1729607
DOI:
https://doi.org/10.17188/1729607

Citation Formats

The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729607.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1729607
The Materials Project. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1729607. https://www.osti.gov/servlets/purl/1729607. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729607,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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, edges with two equivalent LiF6 octahedra, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Li–F bond distances ranging from 1.89–2.42 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Fe–F bond distances ranging from 1.84–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1729607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}