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

Title: Materials Data on Li4CuF7 by Materials Project

Abstract

Li4CuF7 crystallizes in the monoclinic C2/c 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 five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 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 Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. Inmore » the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mp-753130
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; Li4CuF7; Cu-F-Li
OSTI Identifier:
1288908
DOI:
https://doi.org/10.17188/1288908

Citation Formats

The Materials Project. Materials Data on Li4CuF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288908.
The Materials Project. Materials Data on Li4CuF7 by Materials Project. United States. doi:https://doi.org/10.17188/1288908
The Materials Project. 2020. "Materials Data on Li4CuF7 by Materials Project". United States. doi:https://doi.org/10.17188/1288908. https://www.osti.gov/servlets/purl/1288908. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288908,
title = {Materials Data on Li4CuF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CuF7 crystallizes in the monoclinic C2/c 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 five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 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 Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.},
doi = {10.17188/1288908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}