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Title: Materials Data on Li2CuF5 by Materials Project

Abstract

Li2CuF5 crystallizes in the monoclinic P2_1/c 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 six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.55 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 1.93–2.48 Å. Cu3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–F bond distances ranging from 1.79–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+more » atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-760798
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; Li2CuF5; Cu-F-Li
OSTI Identifier:
1291707
DOI:
10.17188/1291707

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2CuF5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291707.
Persson, Kristin, & Project, Materials. Materials Data on Li2CuF5 by Materials Project. United States. doi:10.17188/1291707.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li2CuF5 by Materials Project". United States. doi:10.17188/1291707. https://www.osti.gov/servlets/purl/1291707. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1291707,
title = {Materials Data on Li2CuF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2CuF5 crystallizes in the monoclinic P2_1/c 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 six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.55 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 1.93–2.48 Å. Cu3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–F bond distances ranging from 1.79–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.},
doi = {10.17188/1291707},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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