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Title: Materials Data on Li3CuF6 by Materials Project

Abstract

Li3CuF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. In the second 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 1.91–2.47 Å. In the third 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 1.92–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt anglesmore » are 48°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mp-760255
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; Li3CuF6; Cu-F-Li
OSTI Identifier:
1291600
DOI:
10.17188/1291600

Citation Formats

The Materials Project. Materials Data on Li3CuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291600.
The Materials Project. Materials Data on Li3CuF6 by Materials Project. United States. doi:10.17188/1291600.
The Materials Project. 2020. "Materials Data on Li3CuF6 by Materials Project". United States. doi:10.17188/1291600. https://www.osti.gov/servlets/purl/1291600. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291600,
title = {Materials Data on Li3CuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. In the second 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 1.91–2.47 Å. In the third 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 1.92–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom.},
doi = {10.17188/1291600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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