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Title: Materials Data on Li3Cu2(SO4)3 by Materials Project

Abstract

Li3Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CuO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent SO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedramore » tilt angles range from 27–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.50+, and one S6+ atom to form distorted corner-sharing OLi2CuS tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-778458
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; Li3Cu2(SO4)3; Cu-Li-O-S
OSTI Identifier:
1305578
DOI:
10.17188/1305578

Citation Formats

The Materials Project. Materials Data on Li3Cu2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305578.
The Materials Project. Materials Data on Li3Cu2(SO4)3 by Materials Project. United States. doi:10.17188/1305578.
The Materials Project. 2020. "Materials Data on Li3Cu2(SO4)3 by Materials Project". United States. doi:10.17188/1305578. https://www.osti.gov/servlets/purl/1305578. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305578,
title = {Materials Data on Li3Cu2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CuO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent SO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.50+, and one S6+ atom to form distorted corner-sharing OLi2CuS tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom.},
doi = {10.17188/1305578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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