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Title: Materials Data on LiCu2F6 by Materials Project

Abstract

LiCu2F6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–F bond distances ranging from 2.08–2.21 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-753089
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; LiCu2F6; Cu-F-Li
OSTI Identifier:
1288899
DOI:
https://doi.org/10.17188/1288899

Citation Formats

The Materials Project. Materials Data on LiCu2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288899.
The Materials Project. Materials Data on LiCu2F6 by Materials Project. United States. doi:https://doi.org/10.17188/1288899
The Materials Project. 2020. "Materials Data on LiCu2F6 by Materials Project". United States. doi:https://doi.org/10.17188/1288899. https://www.osti.gov/servlets/purl/1288899. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1288899,
title = {Materials Data on LiCu2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2F6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–F bond distances ranging from 2.08–2.21 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms.},
doi = {10.17188/1288899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}