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 orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent FeF4 tetrahedra, and an edgeedge with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent FeF4 tetrahedra, and edges with two equivalent LiF6 octahedra. There are two shorter (1.99 Å) and four longer (2.21 Å) Li–F bond lengths. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (1.94 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ andmore » one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777588
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:
1305176
DOI:
10.17188/1305176

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305176.
Persson, Kristin, & Project, Materials. Materials Data on Li2FeF4 by Materials Project. United States. doi:10.17188/1305176.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2FeF4 by Materials Project". United States. doi:10.17188/1305176. https://www.osti.gov/servlets/purl/1305176. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1305176,
title = {Materials Data on Li2FeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2FeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent FeF4 tetrahedra, and an edgeedge with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent FeF4 tetrahedra, and edges with two equivalent LiF6 octahedra. There are two shorter (1.99 Å) and four longer (2.21 Å) Li–F bond lengths. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (1.94 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.},
doi = {10.17188/1305176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: