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Title: Materials Data on LiCu2F5 by Materials Project

Abstract

LiCu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCu2F5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share edges with four equivalent CuF6 octahedra and edges with two equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 2.02–2.42 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with five equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.54 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Cu2+ atoms to form distorted edge-sharing FLiCu4 square pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-867590
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; LiCu2F5; Cu-F-Li
OSTI Identifier:
1312086
DOI:
https://doi.org/10.17188/1312086

Citation Formats

The Materials Project. Materials Data on LiCu2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312086.
The Materials Project. Materials Data on LiCu2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1312086
The Materials Project. 2020. "Materials Data on LiCu2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1312086. https://www.osti.gov/servlets/purl/1312086. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312086,
title = {Materials Data on LiCu2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCu2F5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share edges with four equivalent CuF6 octahedra and edges with two equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 2.02–2.42 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with five equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.54 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Cu2+ atoms to form distorted edge-sharing FLiCu4 square pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu2+ atom.},
doi = {10.17188/1312086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}