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Title: Materials Data on LiFeF5 by Materials Project

Abstract

LiFeF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four F atoms. There are a spread of Li–F bond distances ranging from 1.88–2.21 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–F bond distances ranging from 1.80–2.08 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom.

Publication Date:
Other Number(s):
mp-776770
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; LiFeF5; F-Fe-Li
OSTI Identifier:
1304438
DOI:
10.17188/1304438

Citation Formats

The Materials Project. Materials Data on LiFeF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304438.
The Materials Project. Materials Data on LiFeF5 by Materials Project. United States. doi:10.17188/1304438.
The Materials Project. 2020. "Materials Data on LiFeF5 by Materials Project". United States. doi:10.17188/1304438. https://www.osti.gov/servlets/purl/1304438. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304438,
title = {Materials Data on LiFeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four F atoms. There are a spread of Li–F bond distances ranging from 1.88–2.21 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–F bond distances ranging from 1.80–2.08 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom.},
doi = {10.17188/1304438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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