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Title: Materials Data on AlC6N by Materials Project

Abstract

AlNC6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlNC6 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Al–C bond distances ranging from 1.99–2.14 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to two equivalent C and one N3- atom. Both C–C bond lengths are 1.43 Å. The C–N bond length is 1.29 Å. In the second C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.25 Å. In the third C site, C is bonded in a distorted single-bond geometry to two equivalent Al3+ and one N3- atom. The C–N bond length is 1.24 Å. In the fourth C site, C is bonded in a water-like geometry to one Al3+ and one C atom. N3- is bonded in a linear geometry to two C atoms.

Authors:
Publication Date:
Other Number(s):
mp-1204653
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; AlC6N; Al-C-N
OSTI Identifier:
1696115
DOI:
https://doi.org/10.17188/1696115

Citation Formats

The Materials Project. Materials Data on AlC6N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696115.
The Materials Project. Materials Data on AlC6N by Materials Project. United States. doi:https://doi.org/10.17188/1696115
The Materials Project. 2019. "Materials Data on AlC6N by Materials Project". United States. doi:https://doi.org/10.17188/1696115. https://www.osti.gov/servlets/purl/1696115. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1696115,
title = {Materials Data on AlC6N by Materials Project},
author = {The Materials Project},
abstractNote = {AlNC6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlNC6 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Al–C bond distances ranging from 1.99–2.14 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to two equivalent C and one N3- atom. Both C–C bond lengths are 1.43 Å. The C–N bond length is 1.29 Å. In the second C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.25 Å. In the third C site, C is bonded in a distorted single-bond geometry to two equivalent Al3+ and one N3- atom. The C–N bond length is 1.24 Å. In the fourth C site, C is bonded in a water-like geometry to one Al3+ and one C atom. N3- is bonded in a linear geometry to two C atoms.},
doi = {10.17188/1696115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}