U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KFeCuSe2 by Materials Project
Abstract
KCuFeSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.43 Å. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-1223485
- 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-K-Se; KFeCuSe2; crystal structure
- OSTI Identifier:
- 1680382
- DOI:
- https://doi.org/10.17188/1680382
Citation Formats
Materials Data on KFeCuSe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680382.
Materials Data on KFeCuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1680382
2020.
"Materials Data on KFeCuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1680382. https://www.osti.gov/servlets/purl/1680382. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1680382,
title = {Materials Data on KFeCuSe2 by Materials Project},
abstractNote = {KCuFeSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.43 Å. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1680382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}