skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CNCl by Materials Project

Abstract

CNCl is alpha As structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,4,6-trichloro-1,3,5-triazin-1-ium molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

Publication Date:
Other Number(s):
mp-571324
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CNCl; C-Cl-N
OSTI Identifier:
1276203
DOI:
10.17188/1276203

Citation Formats

The Materials Project. Materials Data on CNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276203.
The Materials Project. Materials Data on CNCl by Materials Project. United States. doi:10.17188/1276203.
The Materials Project. 2020. "Materials Data on CNCl by Materials Project". United States. doi:10.17188/1276203. https://www.osti.gov/servlets/purl/1276203. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276203,
title = {Materials Data on CNCl by Materials Project},
author = {The Materials Project},
abstractNote = {CNCl is alpha As structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,4,6-trichloro-1,3,5-triazin-1-ium molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1276203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: