U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiH4CN3 by Materials Project
Abstract
LiCN3H4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiCN3H4 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the secondmore »
- Publication Date:
- Other Number(s):
- mp-1196875
- 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; C-H-Li-N; LiH4CN3; crystal structure
- OSTI Identifier:
- 1718741
- DOI:
- https://doi.org/10.17188/1718741
Citation Formats
Materials Data on LiH4CN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718741.
Materials Data on LiH4CN3 by Materials Project. United States. doi:https://doi.org/10.17188/1718741
2020.
"Materials Data on LiH4CN3 by Materials Project". United States. doi:https://doi.org/10.17188/1718741. https://www.osti.gov/servlets/purl/1718741. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1718741,
title = {Materials Data on LiH4CN3 by Materials Project},
abstractNote = {LiCN3H4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiCN3H4 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1718741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}