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Title: Materials Data on BaCoS2 by Materials Project

Abstract

BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-19832
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCoS2; Ba-Co-S
OSTI Identifier:
1195026
DOI:
https://doi.org/10.17188/1195026

Citation Formats

The Materials Project. Materials Data on BaCoS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195026.
The Materials Project. Materials Data on BaCoS2 by Materials Project. United States. doi:https://doi.org/10.17188/1195026
The Materials Project. 2020. "Materials Data on BaCoS2 by Materials Project". United States. doi:https://doi.org/10.17188/1195026. https://www.osti.gov/servlets/purl/1195026. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1195026,
title = {Materials Data on BaCoS2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ atoms.},
doi = {10.17188/1195026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}