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Title: Materials Data on LiCu2F5 by Materials Project

Abstract

LiCu2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CuF6 octahedra, and edges with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Li–F bond distances ranging from 1.92–2.26 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.43 Å. There are five inequivalent F1-more » sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form distorted FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu2 tetrahedra, corners with two FLiCu3 trigonal pyramids, and edges with four FLiCu3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-752721
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:
1288789
DOI:
https://doi.org/10.17188/1288789

Citation Formats

The Materials Project. Materials Data on LiCu2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288789.
The Materials Project. Materials Data on LiCu2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1288789
The Materials Project. 2020. "Materials Data on LiCu2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1288789. https://www.osti.gov/servlets/purl/1288789. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288789,
title = {Materials Data on LiCu2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CuF6 octahedra, and edges with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Li–F bond distances ranging from 1.92–2.26 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form distorted FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu2 tetrahedra, corners with two FLiCu3 trigonal pyramids, and edges with four FLiCu3 trigonal pyramids.},
doi = {10.17188/1288789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}