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Title: Materials Data on NiH10C4(SN4)2 by Materials Project

Abstract

NiC4H10(N4S)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NiC4H10(N4S)2 clusters. Ni2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Ni–N bond length. There are two inequivalent C4+ sites. In the first 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 1.31–1.37 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry tomore » one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are five 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. In the fifth 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-698358
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; NiH10C4(SN4)2; C-H-N-Ni-S
OSTI Identifier:
1285331
DOI:
10.17188/1285331

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiH10C4(SN4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285331.
Persson, Kristin, & Project, Materials. Materials Data on NiH10C4(SN4)2 by Materials Project. United States. doi:10.17188/1285331.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NiH10C4(SN4)2 by Materials Project". United States. doi:10.17188/1285331. https://www.osti.gov/servlets/purl/1285331. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285331,
title = {Materials Data on NiH10C4(SN4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiC4H10(N4S)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NiC4H10(N4S)2 clusters. Ni2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Ni–N bond length. There are two inequivalent C4+ sites. In the first 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 1.31–1.37 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are five 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. In the fifth 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 = {10.17188/1285331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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