U.S. Department of EnergyOffice of Scientific and Technical Information
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°.
- Publication Date:
- Other Number(s):
- mp-22288
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ce-Co-S; BaCe2CoS5; crystal structure
- OSTI Identifier:
- 1197509
- DOI:
- https://doi.org/10.17188/1197509
Citation Formats
Materials Data on BaCe2CoS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1197509.
Materials Data on BaCe2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1197509
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},
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}
}