U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaFe2Se3 by Materials Project
Abstract
BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1102153
- 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-Fe-Se; BaFe2Se3; crystal structure
- OSTI Identifier:
- 1738522
- DOI:
- https://doi.org/10.17188/1738522
Citation Formats
Materials Data on BaFe2Se3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738522.
Materials Data on BaFe2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1738522
2020.
"Materials Data on BaFe2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1738522. https://www.osti.gov/servlets/purl/1738522. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738522,
title = {Materials Data on BaFe2Se3 by Materials Project},
abstractNote = {BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1738522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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