U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaTiCu3Se4 by Materials Project
Abstract
NaTiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.39 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded to one Na1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNaTiCu3 trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-1180119
- 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-Na-Se-Ti; NaTiCu3Se4; crystal structure
- OSTI Identifier:
- 1684476
- DOI:
- https://doi.org/10.17188/1684476
Citation Formats
Materials Data on NaTiCu3Se4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1684476.
Materials Data on NaTiCu3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1684476
2020.
"Materials Data on NaTiCu3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1684476. https://www.osti.gov/servlets/purl/1684476. Pub date:Sat May 09 04:00:00 UTC 2020
@article{osti_1684476,
title = {Materials Data on NaTiCu3Se4 by Materials Project},
abstractNote = {NaTiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.39 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded to one Na1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNaTiCu3 trigonal bipyramids.},
doi = {10.17188/1684476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}