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Title: Materials Data on Li2CuF4 by Materials Project

Abstract

Li2CuF4 crystallizes in the trigonal R-3 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 four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.92–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. Inmore » the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-760122
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; Li2CuF4; Cu-F-Li
OSTI Identifier:
1291579
DOI:
https://doi.org/10.17188/1291579

Citation Formats

The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291579.
The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1291579
The Materials Project. 2020. "Materials Data on Li2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1291579. https://www.osti.gov/servlets/purl/1291579. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291579,
title = {Materials Data on Li2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuF4 crystallizes in the trigonal R-3 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 four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.92–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom.},
doi = {10.17188/1291579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}