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Title: Materials Data on ZnH4C2(N2Cl)2 by Materials Project

Abstract

ZnC2H4(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two ZnC2H4(N2Cl)2 ribbons oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) Zn–N bond lengths. There are one shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two C4+ atoms. In the third N3- site, N3-more » is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two 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 a single-bond geometry to one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1200530
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; ZnH4C2(N2Cl)2; C-Cl-H-N-Zn
OSTI Identifier:
1724797
DOI:
https://doi.org/10.17188/1724797

Citation Formats

The Materials Project. Materials Data on ZnH4C2(N2Cl)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724797.
The Materials Project. Materials Data on ZnH4C2(N2Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724797
The Materials Project. 2019. "Materials Data on ZnH4C2(N2Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724797. https://www.osti.gov/servlets/purl/1724797. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724797,
title = {Materials Data on ZnH4C2(N2Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H4(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two ZnC2H4(N2Cl)2 ribbons oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) Zn–N bond lengths. There are one shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two 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 a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1724797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}