U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2NbCuSe4 by Materials Project
Abstract
K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.53–3.71 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.
- Publication Date:
- Other Number(s):
- mp-9003
- 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-K-Nb-Se; K2NbCuSe4; crystal structure
- OSTI Identifier:
- 1312916
- DOI:
- https://doi.org/10.17188/1312916
Citation Formats
Materials Data on K2NbCuSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312916.
Materials Data on K2NbCuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1312916
2020.
"Materials Data on K2NbCuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1312916. https://www.osti.gov/servlets/purl/1312916. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1312916,
title = {Materials Data on K2NbCuSe4 by Materials Project},
abstractNote = {K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.53–3.71 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.},
doi = {10.17188/1312916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}