U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiH2N by Materials Project
Abstract
LiNH2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.25 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.
- Publication Date:
- Other Number(s):
- mp-23702
- 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; H-Li-N; LiH2N; crystal structure
- OSTI Identifier:
- 1199671
- DOI:
- https://doi.org/10.17188/1199671
Citation Formats
Materials Data on LiH2N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199671.
Materials Data on LiH2N by Materials Project. United States. doi:https://doi.org/10.17188/1199671
2020.
"Materials Data on LiH2N by Materials Project". United States. doi:https://doi.org/10.17188/1199671. https://www.osti.gov/servlets/purl/1199671. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199671,
title = {Materials Data on LiH2N by Materials Project},
abstractNote = {LiNH2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.25 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},
doi = {10.17188/1199671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}