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/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with three equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with three equivalent LiF5 square pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1-more » is bonded in a T-shaped geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777673
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:
1305235
DOI:
10.17188/1305235

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305235.
Persson, Kristin, & Project, Materials. Materials Data on Li2FeF4 by Materials Project. United States. doi:10.17188/1305235.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2FeF4 by Materials Project". United States. doi:10.17188/1305235. https://www.osti.gov/servlets/purl/1305235. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305235,
title = {Materials Data on Li2FeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2FeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with three equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with three equivalent LiF5 square pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids.},
doi = {10.17188/1305235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: