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Title: Materials Data on Li3CuF6 by Materials Project

Abstract

Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.25 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Cu–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ andmore » one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-759234
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; Li3CuF6; Cu-F-Li
OSTI Identifier:
1291369
DOI:
https://doi.org/10.17188/1291369

Citation Formats

The Materials Project. Materials Data on Li3CuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291369.
The Materials Project. Materials Data on Li3CuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1291369
The Materials Project. 2020. "Materials Data on Li3CuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1291369. https://www.osti.gov/servlets/purl/1291369. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291369,
title = {Materials Data on Li3CuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.25 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Cu–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.},
doi = {10.17188/1291369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}