U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH20C12S2(NO4)2 by Materials Project
Abstract
NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197156
- 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; NiH20C12S2(NO4)2; C-H-N-Ni-O-S
- OSTI Identifier:
- 1732316
- DOI:
- https://doi.org/10.17188/1732316
Citation Formats
The Materials Project. Materials Data on NiH20C12S2(NO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732316.
The Materials Project. Materials Data on NiH20C12S2(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732316
The Materials Project. 2020.
"Materials Data on NiH20C12S2(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732316. https://www.osti.gov/servlets/purl/1732316. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732316,
title = {Materials Data on NiH20C12S2(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.},
doi = {10.17188/1732316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}