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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1196875
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiH4CN3; C-H-Li-N
OSTI Identifier:
1718741
DOI:
https://doi.org/10.17188/1718741

Citation Formats

The Materials Project. Materials Data on LiH4CN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718741.
The Materials Project. Materials Data on LiH4CN3 by Materials Project. United States. doi:https://doi.org/10.17188/1718741
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1718741,
title = {Materials Data on LiH4CN3 by Materials Project},
author = {The 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}
}