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Title: Materials Data on Li4CuF5 by Materials Project

Abstract

Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharingmore » FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi5Cu octahedra and edges with twelve FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of F–Li bond distances ranging from 1.99–2.15 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-752773
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4CuF5; Cu-F-Li
OSTI Identifier:
1288807
DOI:
https://doi.org/10.17188/1288807

Citation Formats

The Materials Project. Materials Data on Li4CuF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288807.
The Materials Project. Materials Data on Li4CuF5 by Materials Project. United States. doi:https://doi.org/10.17188/1288807
The Materials Project. 2020. "Materials Data on Li4CuF5 by Materials Project". United States. doi:https://doi.org/10.17188/1288807. https://www.osti.gov/servlets/purl/1288807. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288807,
title = {Materials Data on Li4CuF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi5Cu octahedra and edges with twelve FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of F–Li bond distances ranging from 1.99–2.15 Å.},
doi = {10.17188/1288807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}