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Title: Materials Data on LiC2N3 by Materials Project

Abstract

LiC2N3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form edge-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.27–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C4+ atoms. In the third N3- site, N3- is bonded in amore » 3-coordinate geometry to two Li1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190940
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; LiC2N3; C-Li-N
OSTI Identifier:
1742034
DOI:
https://doi.org/10.17188/1742034

Citation Formats

The Materials Project. Materials Data on LiC2N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742034.
The Materials Project. Materials Data on LiC2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1742034
The Materials Project. 2020. "Materials Data on LiC2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1742034. https://www.osti.gov/servlets/purl/1742034. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742034,
title = {Materials Data on LiC2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiC2N3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form edge-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.27–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom.},
doi = {10.17188/1742034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}