U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH4C2(S2N)2 by Materials Project
Abstract
NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. There are two 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. There are four inequivalent H1+ sites. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-600159
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NiH4C2(S2N)2; C-H-N-Ni-S
- OSTI Identifier:
- 1184537
- DOI:
- https://doi.org/10.17188/1184537
Citation Formats
The Materials Project. Materials Data on NiH4C2(S2N)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1184537.
The Materials Project. Materials Data on NiH4C2(S2N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1184537
The Materials Project. 2020.
"Materials Data on NiH4C2(S2N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1184537. https://www.osti.gov/servlets/purl/1184537. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1184537,
title = {Materials Data on NiH4C2(S2N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. There are two 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. 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom.},
doi = {10.17188/1184537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}