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Title: Materials Data on C3N by Materials Project

Abstract

C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1014287
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; C3N; C-N
OSTI Identifier:
1337322
DOI:
https://doi.org/10.17188/1337322

Citation Formats

The Materials Project. Materials Data on C3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1337322.
The Materials Project. Materials Data on C3N by Materials Project. United States. doi:https://doi.org/10.17188/1337322
The Materials Project. 2020. "Materials Data on C3N by Materials Project". United States. doi:https://doi.org/10.17188/1337322. https://www.osti.gov/servlets/purl/1337322. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1337322,
title = {Materials Data on C3N by Materials Project},
author = {The Materials Project},
abstractNote = {C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1337322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}