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Title: Materials Data on LiCu3F10 by Materials Project

Abstract

LiCu3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.89 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four CuF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is four shorter (1.84 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There aremore » a spread of Cu–F bond distances ranging from 1.87–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-760799
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; LiCu3F10; Cu-F-Li
OSTI Identifier:
1291708
DOI:
https://doi.org/10.17188/1291708

Citation Formats

The Materials Project. Materials Data on LiCu3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291708.
The Materials Project. Materials Data on LiCu3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1291708
The Materials Project. 2020. "Materials Data on LiCu3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1291708. https://www.osti.gov/servlets/purl/1291708. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1291708,
title = {Materials Data on LiCu3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.89 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four CuF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is four shorter (1.84 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms.},
doi = {10.17188/1291708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}