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Title: Materials Data on Li5CuF6 by Materials Project

Abstract

Li5CuF6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–F bond distances ranging from 2.06–2.10 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (1.96 Å) and four longer (2.12 Å)more » Li–F bond lengths. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.19 Å) and two longer (2.27 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« less

Publication Date:
Other Number(s):
mp-758720
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; Li5CuF6; Cu-F-Li
OSTI Identifier:
1291135
DOI:
10.17188/1291135

Citation Formats

The Materials Project. Materials Data on Li5CuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291135.
The Materials Project. Materials Data on Li5CuF6 by Materials Project. United States. doi:10.17188/1291135.
The Materials Project. 2020. "Materials Data on Li5CuF6 by Materials Project". United States. doi:10.17188/1291135. https://www.osti.gov/servlets/purl/1291135. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1291135,
title = {Materials Data on Li5CuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5CuF6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–F bond distances ranging from 2.06–2.10 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (1.96 Å) and four longer (2.12 Å) Li–F bond lengths. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.19 Å) and two longer (2.27 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1291135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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