skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the trigonal P3_1 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 a cornercorner with one FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with three LiF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one FeF7 pentagonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–F bond distances ranging from 1.94–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent FeF7 pentagonal bipyramids, corners with fourmore » LiF5 trigonal bipyramids, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.91–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–F bond distances ranging from 1.91–2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-777553
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:
1305164
DOI:
10.17188/1305164

Citation Formats

The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305164.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:10.17188/1305164.
The Materials Project. 2020. "Materials Data on LiFeF4 by Materials Project". United States. doi:10.17188/1305164. https://www.osti.gov/servlets/purl/1305164. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305164,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the trigonal P3_1 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 a cornercorner with one FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with three LiF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one FeF7 pentagonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–F bond distances ranging from 1.94–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent FeF7 pentagonal bipyramids, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.91–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–F bond distances ranging from 1.91–2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.},
doi = {10.17188/1305164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: