U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgH4S2O9 by Materials Project
Abstract
MgH4S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgH4S2O9 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.45 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24464
- 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; MgH4S2O9; H-Mg-O-S
- OSTI Identifier:
- 1200108
- DOI:
- https://doi.org/10.17188/1200108
Citation Formats
The Materials Project. Materials Data on MgH4S2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200108.
The Materials Project. Materials Data on MgH4S2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1200108
The Materials Project. 2020.
"Materials Data on MgH4S2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1200108. https://www.osti.gov/servlets/purl/1200108. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200108,
title = {Materials Data on MgH4S2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH4S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgH4S2O9 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.45 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one S6+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1200108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}