U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3SbSe3 by Materials Project
Abstract
Cu3SbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-29476
- 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; Cu-Sb-Se; Cu3SbSe3; crystal structure
- OSTI Identifier:
- 1203956
- DOI:
- https://doi.org/10.17188/1203956
Citation Formats
Materials Data on Cu3SbSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203956.
Materials Data on Cu3SbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1203956
2020.
"Materials Data on Cu3SbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1203956. https://www.osti.gov/servlets/purl/1203956. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203956,
title = {Materials Data on Cu3SbSe3 by Materials Project},
abstractNote = {Cu3SbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.},
doi = {10.17188/1203956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}