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Title: Materials Data on LiCuCSO7 by Materials Project

Abstract

LiCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.78 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. Inmore » the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1298465
Report Number(s):
mp-768599
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiCuCSO7; C-Cu-Li-O-S

Citation Formats

The Materials Project. Materials Data on LiCuCSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298465.
The Materials Project. Materials Data on LiCuCSO7 by Materials Project. United States. https://doi.org/10.17188/1298465
The Materials Project. 2020. "Materials Data on LiCuCSO7 by Materials Project". United States. https://doi.org/10.17188/1298465. https://www.osti.gov/servlets/purl/1298465.
@article{osti_1298465,
title = {Materials Data on LiCuCSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.78 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom.},
doi = {10.17188/1298465},
url = {https://www.osti.gov/biblio/1298465}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}