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Title: Materials Data on Li3CuF4 by Materials Project

Abstract

Li3CuF4 is MAX Phase structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CuF6 pentagonal pyramids, edges with nine LiF6 octahedra, and edges with three equivalent CuF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.04 Å) Li–F bond lengths. Cu1+ is bonded to six equivalent F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CuF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.30 Å) and four longer (2.31 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalentmore » Li1+ and three equivalent Cu1+ atoms to form a mixture of edge, face, and corner-sharing FLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. In the second F1- site, F1- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-758689
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; Li3CuF4; Cu-F-Li
OSTI Identifier:
1291130
DOI:
10.17188/1291130

Citation Formats

The Materials Project. Materials Data on Li3CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291130.
The Materials Project. Materials Data on Li3CuF4 by Materials Project. United States. doi:10.17188/1291130.
The Materials Project. 2020. "Materials Data on Li3CuF4 by Materials Project". United States. doi:10.17188/1291130. https://www.osti.gov/servlets/purl/1291130. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291130,
title = {Materials Data on Li3CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuF4 is MAX Phase structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CuF6 pentagonal pyramids, edges with nine LiF6 octahedra, and edges with three equivalent CuF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.04 Å) Li–F bond lengths. Cu1+ is bonded to six equivalent F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CuF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.30 Å) and four longer (2.31 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Cu1+ atoms to form a mixture of edge, face, and corner-sharing FLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. In the second F1- site, F1- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1291130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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