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Title: Materials Data on Li2Cu2(SO4)3 by Materials Project

Abstract

Li2Cu2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There aremore » six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-769636
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; Li2Cu2(SO4)3; Cu-Li-O-S
OSTI Identifier:
1298969
DOI:
10.17188/1298969

Citation Formats

The Materials Project. Materials Data on Li2Cu2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298969.
The Materials Project. Materials Data on Li2Cu2(SO4)3 by Materials Project. United States. doi:10.17188/1298969.
The Materials Project. 2020. "Materials Data on Li2Cu2(SO4)3 by Materials Project". United States. doi:10.17188/1298969. https://www.osti.gov/servlets/purl/1298969. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298969,
title = {Materials Data on Li2Cu2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.},
doi = {10.17188/1298969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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