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Title: Materials Data on Li5Cu3F14 by Materials Project

Abstract

Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cu–F bond lengths are 1.87 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.90 Å) and four longer (1.93 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bondedmore » in a 2-coordinate geometry to two equivalent Li1+ and two Cu3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1291712
Report Number(s):
mp-760811
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li5Cu3F14; Cu-F-Li

Citation Formats

The Materials Project. Materials Data on Li5Cu3F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291712.
The Materials Project. Materials Data on Li5Cu3F14 by Materials Project. United States. https://doi.org/10.17188/1291712
The Materials Project. 2020. "Materials Data on Li5Cu3F14 by Materials Project". United States. https://doi.org/10.17188/1291712. https://www.osti.gov/servlets/purl/1291712.
@article{osti_1291712,
title = {Materials Data on Li5Cu3F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cu–F bond lengths are 1.87 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.90 Å) and four longer (1.93 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu3+ atoms.},
doi = {10.17188/1291712},
url = {https://www.osti.gov/biblio/1291712}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}