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Title: Materials Data on Li2Cu2F5 by Materials Project

Abstract

Li2Cu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Li2Cu2F5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 trigonal bipyramids that share corners with four equivalent LiF5 square pyramids, an edgeedge with one LiF5 square pyramid, and edges with four equivalent LiF6 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.74 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent LiF6 trigonal bipyramids, edges with two equivalent LiF5 square pyramids, and an edgeedge with one LiF6 trigonal bipyramid. There are three shorter (1.95 Å) and two longer (2.07 Å) Li–F bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.66 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) andmore » two longer (2.00 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and three equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded to five Li1+ atoms to form distorted edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.50+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-762270
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; Li2Cu2F5; Cu-F-Li
OSTI Identifier:
1292533
DOI:
10.17188/1292533

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Cu2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292533.
Persson, Kristin, & Project, Materials. Materials Data on Li2Cu2F5 by Materials Project. United States. doi:10.17188/1292533.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Cu2F5 by Materials Project". United States. doi:10.17188/1292533. https://www.osti.gov/servlets/purl/1292533. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1292533,
title = {Materials Data on Li2Cu2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Cu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Li2Cu2F5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 trigonal bipyramids that share corners with four equivalent LiF5 square pyramids, an edgeedge with one LiF5 square pyramid, and edges with four equivalent LiF6 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.74 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent LiF6 trigonal bipyramids, edges with two equivalent LiF5 square pyramids, and an edgeedge with one LiF6 trigonal bipyramid. There are three shorter (1.95 Å) and two longer (2.07 Å) Li–F bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.66 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and three equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded to five Li1+ atoms to form distorted edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.50+ atoms.},
doi = {10.17188/1292533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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