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Title: Materials Data on ZnC8(NCl2)2 by Materials Project

Abstract

CZnC2Cl3C2NCNC2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ch3nc molecules, four chloromethane;methane molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.13 Å) and two longer (2.26 Å) Zn–Cl bond lengths. C1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The C–Cl bond length is 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1178877
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; ZnC8(NCl2)2; C-Cl-N-Zn
OSTI Identifier:
1666572
DOI:
https://doi.org/10.17188/1666572

Citation Formats

The Materials Project. Materials Data on ZnC8(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666572.
The Materials Project. Materials Data on ZnC8(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1666572
The Materials Project. 2020. "Materials Data on ZnC8(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1666572. https://www.osti.gov/servlets/purl/1666572. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1666572,
title = {Materials Data on ZnC8(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CZnC2Cl3C2NCNC2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ch3nc molecules, four chloromethane;methane molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.13 Å) and two longer (2.26 Å) Zn–Cl bond lengths. C1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The C–Cl bond length is 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1666572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}