DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-2832
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr2Se3; Cr-Se
OSTI Identifier:
1202446
DOI:
https://doi.org/10.17188/1202446

Citation Formats

The Materials Project. Materials Data on Cr2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202446.
The Materials Project. Materials Data on Cr2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1202446
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1202446,
title = {Materials Data on Cr2Se3 by Materials Project},
author = {The 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}
}