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Title: Materials Data on Li2Cu2F7 by Materials Project

Abstract

Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–F bond distances ranging from 1.86–2.18 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one CuF6 octahedra,more » edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cu–F bond distances ranging from 1.91–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-753090
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; Li2Cu2F7; Cu-F-Li
OSTI Identifier:
1288900
DOI:
https://doi.org/10.17188/1288900

Citation Formats

The Materials Project. Materials Data on Li2Cu2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288900.
The Materials Project. Materials Data on Li2Cu2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1288900
The Materials Project. 2020. "Materials Data on Li2Cu2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1288900. https://www.osti.gov/servlets/purl/1288900. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288900,
title = {Materials Data on Li2Cu2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–F bond distances ranging from 1.86–2.18 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cu–F bond distances ranging from 1.91–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids.},
doi = {10.17188/1288900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}