U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgH8SO8 by Materials Project
Abstract
MgH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgH8SO8 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are eight 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ ismore »
- Publication Date:
- Other Number(s):
- mp-24397
- 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-Mg-O-S; MgH8SO8; crystal structure
- OSTI Identifier:
- 1200073
- DOI:
- https://doi.org/10.17188/1200073
Citation Formats
Materials Data on MgH8SO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200073.
Materials Data on MgH8SO8 by Materials Project. United States. doi:https://doi.org/10.17188/1200073
2020.
"Materials Data on MgH8SO8 by Materials Project". United States. doi:https://doi.org/10.17188/1200073. https://www.osti.gov/servlets/purl/1200073. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200073,
title = {Materials Data on MgH8SO8 by Materials Project},
abstractNote = {MgH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgH8SO8 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are eight 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S6+ atom.},
doi = {10.17188/1200073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}