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

Title: Materials Data on Cu3SbSe4 by Materials Project

Abstract

Cu3SbSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Cu–Se bond lengths. Sb5+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.75 Å) and three longer (2.86 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sb5+ atoms. In the fourth Se2- site, Se2- is bonded tomore » three equivalent Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1225801
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; Cu3SbSe4; Cu-Sb-Se
OSTI Identifier:
1707994
DOI:
https://doi.org/10.17188/1707994

Citation Formats

The Materials Project. Materials Data on Cu3SbSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707994.
The Materials Project. Materials Data on Cu3SbSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1707994
The Materials Project. 2020. "Materials Data on Cu3SbSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1707994. https://www.osti.gov/servlets/purl/1707994. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707994,
title = {Materials Data on Cu3SbSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3SbSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Cu–Se bond lengths. Sb5+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.75 Å) and three longer (2.86 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.},
doi = {10.17188/1707994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}