U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeCuSe2 by Materials Project
Abstract
CuFeSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.40 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share edges with two equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent FeSe4 tetrahedra and edges with two equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Fe3+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeFe2Cu2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-505244
- 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-Fe-Se; FeCuSe2; crystal structure
- OSTI Identifier:
- 1262394
- DOI:
- https://doi.org/10.17188/1262394
Citation Formats
Materials Data on FeCuSe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262394.
Materials Data on FeCuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1262394
2020.
"Materials Data on FeCuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1262394. https://www.osti.gov/servlets/purl/1262394. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1262394,
title = {Materials Data on FeCuSe2 by Materials Project},
abstractNote = {CuFeSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.40 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share edges with two equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent FeSe4 tetrahedra and edges with two equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Fe3+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeFe2Cu2 tetrahedra.},
doi = {10.17188/1262394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}