U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na6CoSe4 by Materials Project
Abstract
Na6CoSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.89–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.55 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Co2+ atom.
- Publication Date:
- Other Number(s):
- mp-3017
- 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; Co-Na-Se; Na6CoSe4; crystal structure
- OSTI Identifier:
- 1204586
- DOI:
- https://doi.org/10.17188/1204586
Citation Formats
Materials Data on Na6CoSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204586.
Materials Data on Na6CoSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1204586
2020.
"Materials Data on Na6CoSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1204586. https://www.osti.gov/servlets/purl/1204586. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204586,
title = {Materials Data on Na6CoSe4 by Materials Project},
abstractNote = {Na6CoSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.89–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.55 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Co2+ atom.},
doi = {10.17188/1204586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}