U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLi5N2 by Materials Project
Abstract
NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.
- Publication Date:
- Other Number(s):
- mp-29929
- 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; Li-N-Na; NaLi5N2; crystal structure
- OSTI Identifier:
- 1204350
- DOI:
- https://doi.org/10.17188/1204350
Citation Formats
Materials Data on NaLi5N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204350.
Materials Data on NaLi5N2 by Materials Project. United States. doi:https://doi.org/10.17188/1204350
2020.
"Materials Data on NaLi5N2 by Materials Project". United States. doi:https://doi.org/10.17188/1204350. https://www.osti.gov/servlets/purl/1204350. Pub date:Mon May 04 04:00:00 UTC 2020
@article{osti_1204350,
title = {Materials Data on NaLi5N2 by Materials Project},
abstractNote = {NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.},
doi = {10.17188/1204350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}