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Title: Materials Data on LiFe2F5 by Materials Project

Abstract

LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.49 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.99–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Fe2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1176731
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiFe2F5; F-Fe-Li
OSTI Identifier:
1698616
DOI:
https://doi.org/10.17188/1698616

Citation Formats

The Materials Project. Materials Data on LiFe2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698616.
The Materials Project. Materials Data on LiFe2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1698616
The Materials Project. 2020. "Materials Data on LiFe2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1698616. https://www.osti.gov/servlets/purl/1698616. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698616,
title = {Materials Data on LiFe2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.49 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.99–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Fe2+ atoms.},
doi = {10.17188/1698616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}