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Title: Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six equivalent LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF5 trigonal bipyramids and edges with six equivalent FeF7 pentagonal bipyramids. There are four shorter (2.10 Å) and two longer (2.11 Å)more » Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with three LiF5 trigonal bipyramids, edges with three equivalent FeF6 octahedra, edges with three equivalent FeF7 pentagonal bipyramids, and edges with three LiF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.17–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra. In the fourth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-777470
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; LiFeF3; F-Fe-Li
OSTI Identifier:
1305102
DOI:
10.17188/1305102

Citation Formats

The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305102.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:10.17188/1305102.
The Materials Project. 2020. "Materials Data on LiFeF3 by Materials Project". United States. doi:10.17188/1305102. https://www.osti.gov/servlets/purl/1305102. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305102,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six equivalent LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF5 trigonal bipyramids and edges with six equivalent FeF7 pentagonal bipyramids. There are four shorter (2.10 Å) and two longer (2.11 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with three LiF5 trigonal bipyramids, edges with three equivalent FeF6 octahedra, edges with three equivalent FeF7 pentagonal bipyramids, and edges with three LiF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.17–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra. In the fourth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Li1+ atoms.},
doi = {10.17188/1305102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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