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Title: Materials Data on LiCu2F4 by Materials Project

Abstract

LiCu2F4 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 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.04–2.73 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 1.99–2.58 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 2.00–2.58 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are amore » spread of Cu–F bond distances ranging from 2.00–2.57 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms.« less

Publication Date:
Other Number(s):
mp-752742
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; LiCu2F4; Cu-F-Li
OSTI Identifier:
1288799
DOI:
https://doi.org/10.17188/1288799

Citation Formats

The Materials Project. Materials Data on LiCu2F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288799.
The Materials Project. Materials Data on LiCu2F4 by Materials Project. United States. doi:https://doi.org/10.17188/1288799
The Materials Project. 2020. "Materials Data on LiCu2F4 by Materials Project". United States. doi:https://doi.org/10.17188/1288799. https://www.osti.gov/servlets/purl/1288799. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288799,
title = {Materials Data on LiCu2F4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2F4 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 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.04–2.73 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 1.99–2.58 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 2.00–2.58 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms.},
doi = {10.17188/1288799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}