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Title: Materials Data on LiCu5F12 by Materials Project

Abstract

LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cu–F bond distances ranging from 1.94–2.08 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.01 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form a mixture of cornermore » and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753031
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; LiCu5F12; Cu-F-Li
OSTI Identifier:
1288888
DOI:
https://doi.org/10.17188/1288888

Citation Formats

The Materials Project. Materials Data on LiCu5F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288888.
The Materials Project. Materials Data on LiCu5F12 by Materials Project. United States. doi:https://doi.org/10.17188/1288888
The Materials Project. 2020. "Materials Data on LiCu5F12 by Materials Project". United States. doi:https://doi.org/10.17188/1288888. https://www.osti.gov/servlets/purl/1288888. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288888,
title = {Materials Data on LiCu5F12 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cu–F bond distances ranging from 1.94–2.08 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.01 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.20+ atoms.},
doi = {10.17188/1288888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}