U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCuS2 by Materials Project
Abstract
BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
- Publication Date:
- Other Number(s):
- mp-1096843
- 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-Cu-S; BaCuS2; crystal structure
- OSTI Identifier:
- 1652248
- DOI:
- https://doi.org/10.17188/1652248
Citation Formats
Materials Data on BaCuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652248.
Materials Data on BaCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1652248
2020.
"Materials Data on BaCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1652248. https://www.osti.gov/servlets/purl/1652248. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1652248,
title = {Materials Data on BaCuS2 by Materials Project},
abstractNote = {BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1652248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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