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

Title: Materials Data on Li2FeF4 by Materials Project

Abstract

Li2FeF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe trigonal pyramids that share corners with eight FLi3Fe trigonal pyramids and edges with two FLi2Fe2 trigonal pyramids. In the fourth F1- site,more » F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-849493
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; Li2FeF4; F-Fe-Li
OSTI Identifier:
1308290
DOI:
https://doi.org/10.17188/1308290

Citation Formats

The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308290.
The Materials Project. Materials Data on Li2FeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1308290
The Materials Project. 2020. "Materials Data on Li2FeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1308290. https://www.osti.gov/servlets/purl/1308290. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308290,
title = {Materials Data on Li2FeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe trigonal pyramids that share corners with eight FLi3Fe trigonal pyramids and edges with two FLi2Fe2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids.},
doi = {10.17188/1308290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}