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Title: Materials Data on BaCe2CoS5 by Materials Project

Abstract

BaCe2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.35 Å) and eight longer (3.36 Å) Ba–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–2.99 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Ce3+, and one Co2+ atom to form a mixture of distorted corner, edge, and face-sharing SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 33–62°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form SBa2Ce4 octahedra that share corners with twenty-two SBa2Ce4 octahedra and faces with eight equivalent SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

Authors:
Publication Date:
Other Number(s):
mp-22288
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; BaCe2CoS5; Ba-Ce-Co-S
OSTI Identifier:
1197509
DOI:
https://doi.org/10.17188/1197509

Citation Formats

The Materials Project. Materials Data on BaCe2CoS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197509.
The Materials Project. Materials Data on BaCe2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1197509
The Materials Project. 2020. "Materials Data on BaCe2CoS5 by Materials Project". United States. doi:https://doi.org/10.17188/1197509. https://www.osti.gov/servlets/purl/1197509. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197509,
title = {Materials Data on BaCe2CoS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCe2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.35 Å) and eight longer (3.36 Å) Ba–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–2.99 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Ce3+, and one Co2+ atom to form a mixture of distorted corner, edge, and face-sharing SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 33–62°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form SBa2Ce4 octahedra that share corners with twenty-two SBa2Ce4 octahedra and faces with eight equivalent SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 0–62°.},
doi = {10.17188/1197509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}