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Title: Materials Data on Li3CuF5 by Materials Project

Abstract

Li3CuF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.86 Å) and one longer (1.91 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–F bond distances ranging from 1.89–2.47 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- ismore » bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-759433
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; Li3CuF5; Cu-F-Li
OSTI Identifier:
1291421
DOI:
10.17188/1291421

Citation Formats

The Materials Project. Materials Data on Li3CuF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291421.
The Materials Project. Materials Data on Li3CuF5 by Materials Project. United States. doi:10.17188/1291421.
The Materials Project. 2020. "Materials Data on Li3CuF5 by Materials Project". United States. doi:10.17188/1291421. https://www.osti.gov/servlets/purl/1291421. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291421,
title = {Materials Data on Li3CuF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.86 Å) and one longer (1.91 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–F bond distances ranging from 1.89–2.47 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1291421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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