U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H3SNO4 by Materials Project
Abstract
NH3SO4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfooxyazanium molecules. N1- is bonded to three H1+ and one O2- atom to form distorted NH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NH3O tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+more »
- Publication Date:
- Other Number(s):
- mp-720765
- 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; H3SNO4; crystal structure
- OSTI Identifier:
- 1287230
- DOI:
- https://doi.org/10.17188/1287230
Citation Formats
Materials Data on H3SNO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287230.
Materials Data on H3SNO4 by Materials Project. United States. doi:https://doi.org/10.17188/1287230
2020.
"Materials Data on H3SNO4 by Materials Project". United States. doi:https://doi.org/10.17188/1287230. https://www.osti.gov/servlets/purl/1287230. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1287230,
title = {Materials Data on H3SNO4 by Materials Project},
abstractNote = {NH3SO4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfooxyazanium molecules. N1- is bonded to three H1+ and one O2- atom to form distorted NH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NH3O tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N1- and one S6+ atom.},
doi = {10.17188/1287230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}