U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H4S(NO)2 by Materials Project
Abstract
(NH4)2H4S3(N2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four H4S3(N2O3)2 clusters. In each H4S3(N2O3)2 cluster, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ and one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204150
- 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; H4S(NO)2; H-N-O-S
- OSTI Identifier:
- 1683900
- DOI:
- https://doi.org/10.17188/1683900
Citation Formats
The Materials Project. Materials Data on H4S(NO)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1683900.
The Materials Project. Materials Data on H4S(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1683900
The Materials Project. 2019.
"Materials Data on H4S(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1683900. https://www.osti.gov/servlets/purl/1683900. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683900,
title = {Materials Data on H4S(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2H4S3(N2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four H4S3(N2O3)2 clusters. In each H4S3(N2O3)2 cluster, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ and one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the third S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom.},
doi = {10.17188/1683900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}