U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCuSe by Materials Project
Abstract
NaCuSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with twelve equivalent CuSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with eight equivalent NaSe5 trigonal bipyramids. There are four shorter (3.00 Å) and one longer (3.02 Å) Na–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with twelve equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with four equivalent NaSe5 trigonal bipyramids. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-7433
- 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; crystal structure; Cu-Na-Se; NaCuSe
- OSTI Identifier:
- 1287978
- DOI:
- https://doi.org/10.17188/1287978
Citation Formats
Materials Data on NaCuSe by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287978.
Materials Data on NaCuSe by Materials Project. United States. doi:https://doi.org/10.17188/1287978
2020.
"Materials Data on NaCuSe by Materials Project". United States. doi:https://doi.org/10.17188/1287978. https://www.osti.gov/servlets/purl/1287978. Pub date:Wed Jul 15 20:00:00 EDT 2020
@article{osti_1287978,
title = {Materials Data on NaCuSe by Materials Project},
abstractNote = {NaCuSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with twelve equivalent CuSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with eight equivalent NaSe5 trigonal bipyramids. There are four shorter (3.00 Å) and one longer (3.02 Å) Na–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with twelve equivalent NaSe5 trigonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and edges with four equivalent NaSe5 trigonal bipyramids. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1287978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}