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Title: Materials Data on Li6CuF8 by Materials Project

Abstract

Li6CuF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu square pyramids.

Publication Date:
Other Number(s):
mp-753139
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; Li6CuF8; Cu-F-Li
OSTI Identifier:
1288910
DOI:
https://doi.org/10.17188/1288910

Citation Formats

The Materials Project. Materials Data on Li6CuF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288910.
The Materials Project. Materials Data on Li6CuF8 by Materials Project. United States. doi:https://doi.org/10.17188/1288910
The Materials Project. 2020. "Materials Data on Li6CuF8 by Materials Project". United States. doi:https://doi.org/10.17188/1288910. https://www.osti.gov/servlets/purl/1288910. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1288910,
title = {Materials Data on Li6CuF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6CuF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu square pyramids.},
doi = {10.17188/1288910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}