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Title: Materials Data on ZnC4(NCl2)2 by Materials Project

Abstract

ZnC2NCl3ClCCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and four ZnC2NCl3 clusters. In each ZnC2NCl3 cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.11–2.38 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.36 Å. There are one shorter (1.96 Å) and one longer (2.17 Å) C–Cl bond lengths. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1178799
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; ZnC4(NCl2)2; C-Cl-N-Zn
OSTI Identifier:
1758704
DOI:
https://doi.org/10.17188/1758704

Citation Formats

The Materials Project. Materials Data on ZnC4(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758704.
The Materials Project. Materials Data on ZnC4(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758704
The Materials Project. 2020. "Materials Data on ZnC4(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758704. https://www.osti.gov/servlets/purl/1758704. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758704,
title = {Materials Data on ZnC4(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2NCl3ClCCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and four ZnC2NCl3 clusters. In each ZnC2NCl3 cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.11–2.38 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.36 Å. There are one shorter (1.96 Å) and one longer (2.17 Å) C–Cl bond lengths. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom.},
doi = {10.17188/1758704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}