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Title: Materials Data on ZnH12C6S2(N5O)2 by Materials Project

Abstract

ZnC6H8(N5S)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four ZnC6H8(N5S)2 clusters. In each ZnC6H8(N5S)2 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–N bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent N3- sites. In the first 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. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ andmore » two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. 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. S2- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-734836
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; ZnH12C6S2(N5O)2; C-H-N-O-S-Zn
OSTI Identifier:
1287777
DOI:
10.17188/1287777

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnH12C6S2(N5O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287777.
Persson, Kristin, & Project, Materials. Materials Data on ZnH12C6S2(N5O)2 by Materials Project. United States. doi:10.17188/1287777.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnH12C6S2(N5O)2 by Materials Project". United States. doi:10.17188/1287777. https://www.osti.gov/servlets/purl/1287777. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287777,
title = {Materials Data on ZnH12C6S2(N5O)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZnC6H8(N5S)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four ZnC6H8(N5S)2 clusters. In each ZnC6H8(N5S)2 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–N bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent N3- sites. In the first 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. In the second 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 third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. 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. S2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1287777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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