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Title: Materials Data on Li2Cu3F8 by Materials Project

Abstract

Li2Cu3F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.12 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.02 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom. In the second F1- site, F1-more » is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-758189
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; Li2Cu3F8; Cu-F-Li
OSTI Identifier:
1291012
DOI:
10.17188/1291012

Citation Formats

The Materials Project. Materials Data on Li2Cu3F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291012.
The Materials Project. Materials Data on Li2Cu3F8 by Materials Project. United States. doi:10.17188/1291012.
The Materials Project. 2020. "Materials Data on Li2Cu3F8 by Materials Project". United States. doi:10.17188/1291012. https://www.osti.gov/servlets/purl/1291012. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1291012,
title = {Materials Data on Li2Cu3F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu3F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.12 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.02 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom.},
doi = {10.17188/1291012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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