U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaH8SNO6 by Materials Project
Abstract
NaH4SO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two NaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each NaH4SO6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are four 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. In the third 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 fourth 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 to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are amore »
- Publication Date:
- Other Number(s):
- mp-540714
- 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-Na-O-S; NaH8SNO6; crystal structure
- OSTI Identifier:
- 1264742
- DOI:
- https://doi.org/10.17188/1264742
Citation Formats
Materials Data on NaH8SNO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264742.
Materials Data on NaH8SNO6 by Materials Project. United States. doi:https://doi.org/10.17188/1264742
2020.
"Materials Data on NaH8SNO6 by Materials Project". United States. doi:https://doi.org/10.17188/1264742. https://www.osti.gov/servlets/purl/1264742. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264742,
title = {Materials Data on NaH8SNO6 by Materials Project},
abstractNote = {NaH4SO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two NaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each NaH4SO6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are four 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. In the third 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 fourth 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 to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. 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 distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1264742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}