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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. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with three LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There is two shorter (1.84 Å) and two longer (1.86 Å) Fe–F bond length. There are five inequivalent F1-more » sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe trigonal pyramids. 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 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777472
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:
1305104
DOI:
10.17188/1305104

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305104.
Persson, Kristin, & Project, Materials. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305104.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305104. https://www.osti.gov/servlets/purl/1305104. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305104,
title = {Materials Data on LiFeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with three LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There is two shorter (1.84 Å) and two longer (1.86 Å) Fe–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe trigonal pyramids. 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 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.},
doi = {10.17188/1305104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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