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Title: Materials Data on LiCu3F7 by Materials Project

Abstract

LiCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Li–F bond distances ranging from 2.15–2.47 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Cu–F bond distances ranging from 1.91–2.40 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are amore » spread of Cu–F bond distances ranging from 1.89–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-752898
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; LiCu3F7; Cu-F-Li
OSTI Identifier:
1288842
DOI:
https://doi.org/10.17188/1288842

Citation Formats

The Materials Project. Materials Data on LiCu3F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288842.
The Materials Project. Materials Data on LiCu3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1288842
The Materials Project. 2020. "Materials Data on LiCu3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1288842. https://www.osti.gov/servlets/purl/1288842. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288842,
title = {Materials Data on LiCu3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Li–F bond distances ranging from 2.15–2.47 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Cu–F bond distances ranging from 1.91–2.40 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cu–F bond distances ranging from 1.89–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms.},
doi = {10.17188/1288842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}