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Title: Materials Data on ZnH6C2(NCl2)2 by Materials Project

Abstract

CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.

Publication Date:
Other Number(s):
mp-698419
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; ZnH6C2(NCl2)2; C-Cl-H-N-Zn
OSTI Identifier:
1285348
DOI:
https://doi.org/10.17188/1285348

Citation Formats

The Materials Project. Materials Data on ZnH6C2(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285348.
The Materials Project. Materials Data on ZnH6C2(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285348
The Materials Project. 2020. "Materials Data on ZnH6C2(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285348. https://www.osti.gov/servlets/purl/1285348. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285348,
title = {Materials Data on ZnH6C2(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.},
doi = {10.17188/1285348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}