U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSe3 by Materials Project
Abstract
BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.
- Publication Date:
- Other Number(s):
- mp-7548
- 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-Se; BaSe3; crystal structure
- OSTI Identifier:
- 1289580
- DOI:
- https://doi.org/10.17188/1289580
Citation Formats
Materials Data on BaSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289580.
Materials Data on BaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1289580
2020.
"Materials Data on BaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1289580. https://www.osti.gov/servlets/purl/1289580. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1289580,
title = {Materials Data on BaSe3 by Materials Project},
abstractNote = {BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.},
doi = {10.17188/1289580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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