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Title: Materials Data on LiCoCSO7 by Materials Project

Abstract

LiCoCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–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 1.25–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. 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 distorted bent 120 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 Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom.more » In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-773196
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; LiCoCSO7; C-Co-Li-O-S
OSTI Identifier:
1301652
DOI:
10.17188/1301652

Citation Formats

The Materials Project. Materials Data on LiCoCSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301652.
The Materials Project. Materials Data on LiCoCSO7 by Materials Project. United States. doi:10.17188/1301652.
The Materials Project. 2020. "Materials Data on LiCoCSO7 by Materials Project". United States. doi:10.17188/1301652. https://www.osti.gov/servlets/purl/1301652. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301652,
title = {Materials Data on LiCoCSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCoCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–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 1.25–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. 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 distorted bent 120 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 Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom.},
doi = {10.17188/1301652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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