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

Title: Materials Data on Li2CuF4 by Materials Project

Abstract

Li2CuF4 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 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. Cu2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-762222
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:
1292504
DOI:
https://doi.org/10.17188/1292504

Citation Formats

The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292504.
The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1292504
The Materials Project. 2020. "Materials Data on Li2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1292504. https://www.osti.gov/servlets/purl/1292504. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1292504,
title = {Materials Data on Li2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuF4 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 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. Cu2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom.},
doi = {10.17188/1292504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}