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Title: Materials Data on LiCuF4 by Materials Project

Abstract

LiCuF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.86 Å) and four longer (1.95 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.

Publication Date:
Other Number(s):
mp-753273
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; LiCuF4; Cu-F-Li
OSTI Identifier:
1288962
DOI:
https://doi.org/10.17188/1288962

Citation Formats

The Materials Project. Materials Data on LiCuF4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288962.
The Materials Project. Materials Data on LiCuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1288962
The Materials Project. 2017. "Materials Data on LiCuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1288962. https://www.osti.gov/servlets/purl/1288962. Pub date:Tue Jun 20 00:00:00 EDT 2017
@article{osti_1288962,
title = {Materials Data on LiCuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.86 Å) and four longer (1.95 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1288962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}