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Title: Materials Data on Li5CuSO2 by Materials Project

Abstract

Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.

Publication Date:
Other Number(s):
mp-755243
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; Li5CuSO2; Cu-Li-O-S
OSTI Identifier:
1289845
DOI:
10.17188/1289845

Citation Formats

The Materials Project. Materials Data on Li5CuSO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289845.
The Materials Project. Materials Data on Li5CuSO2 by Materials Project. United States. doi:10.17188/1289845.
The Materials Project. 2020. "Materials Data on Li5CuSO2 by Materials Project". United States. doi:10.17188/1289845. https://www.osti.gov/servlets/purl/1289845. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289845,
title = {Materials Data on Li5CuSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.},
doi = {10.17188/1289845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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