Materials Data on NiH12C2(SN3)2 by Materials Project
Abstract
NiC2H12(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2H12(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–N bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a linear geometry to one Ni2+ and one C4+ atom. There are three 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. S2- is bonded in a single-bond geometry to one C4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-23975
- 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; NiH12C2(SN3)2; C-H-N-Ni-S
- OSTI Identifier:
- 1199839
- DOI:
- https://doi.org/10.17188/1199839
Citation Formats
The Materials Project. Materials Data on NiH12C2(SN3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199839.
The Materials Project. Materials Data on NiH12C2(SN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199839
The Materials Project. 2020.
"Materials Data on NiH12C2(SN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199839. https://www.osti.gov/servlets/purl/1199839. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1199839,
title = {Materials Data on NiH12C2(SN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiC2H12(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2H12(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–N bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a linear geometry to one Ni2+ and one C4+ atom. There are three 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. S2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1199839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}