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Title: Materials Data on Li4Cu3F10 by Materials Project

Abstract

Li4Cu3F10 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 distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.99 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 1.88–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form distorted corner-sharing CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bondedmore » in a 3-coordinate geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-758101
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; Li4Cu3F10; Cu-F-Li
OSTI Identifier:
1290987
DOI:
10.17188/1290987

Citation Formats

The Materials Project. Materials Data on Li4Cu3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290987.
The Materials Project. Materials Data on Li4Cu3F10 by Materials Project. United States. doi:10.17188/1290987.
The Materials Project. 2020. "Materials Data on Li4Cu3F10 by Materials Project". United States. doi:10.17188/1290987. https://www.osti.gov/servlets/purl/1290987. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290987,
title = {Materials Data on Li4Cu3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cu3F10 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 distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.99 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 1.88–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form distorted corner-sharing CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.},
doi = {10.17188/1290987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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