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Title: Materials Data on ZnH8C2(SN3)2 by Materials Project

Abstract

ZnC2H8(N3S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2H8(N3S)2 clusters. Zn2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Zn–N bond distances ranging from 2.13–2.34 Å. C4+ is bonded in a distorted linear geometry to one N+2.33- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+more » is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-696420
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; ZnH8C2(SN3)2; C-H-N-S-Zn
OSTI Identifier:
1285000
DOI:
10.17188/1285000

Citation Formats

The Materials Project. Materials Data on ZnH8C2(SN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285000.
The Materials Project. Materials Data on ZnH8C2(SN3)2 by Materials Project. United States. doi:10.17188/1285000.
The Materials Project. 2020. "Materials Data on ZnH8C2(SN3)2 by Materials Project". United States. doi:10.17188/1285000. https://www.osti.gov/servlets/purl/1285000. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285000,
title = {Materials Data on ZnH8C2(SN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H8(N3S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2H8(N3S)2 clusters. Zn2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Zn–N bond distances ranging from 2.13–2.34 Å. C4+ is bonded in a distorted linear geometry to one N+2.33- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1285000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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