U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr2Se3 by Materials Project
Abstract
Cr2Se3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
- Publication Date:
- Other Number(s):
- mp-2832
- 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; Cr-Se; Cr2Se3; crystal structure
- OSTI Identifier:
- 1202446
- DOI:
- https://doi.org/10.17188/1202446
Citation Formats
Materials Data on Cr2Se3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202446.
Materials Data on Cr2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1202446
2020.
"Materials Data on Cr2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1202446. https://www.osti.gov/servlets/purl/1202446. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1202446,
title = {Materials Data on Cr2Se3 by Materials Project},
abstractNote = {Cr2Se3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.},
doi = {10.17188/1202446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}