U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H8S(NO3)2 by Materials Project
Abstract
NH3OHNH4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium molecules and four NH4SO5 clusters. In each NH4SO5 cluster, N3+ is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are five 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 distorted single-bond geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-733614
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-N-O-S; H8S(NO3)2; crystal structure
- OSTI Identifier:
- 1287696
- DOI:
- https://doi.org/10.17188/1287696
Citation Formats
Materials Data on H8S(NO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287696.
Materials Data on H8S(NO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287696
2020.
"Materials Data on H8S(NO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287696. https://www.osti.gov/servlets/purl/1287696. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1287696,
title = {Materials Data on H8S(NO3)2 by Materials Project},
abstractNote = {NH3OHNH4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium molecules and four NH4SO5 clusters. In each NH4SO5 cluster, N3+ is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are five 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 distorted 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 distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom.},
doi = {10.17188/1287696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}