U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgH12S2O9 by Materials Project
Abstract
MgH12SO9S crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two MgH12SO9 ribbons oriented in the (0, 0, 1) direction. In each MgH12SO9 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are six 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 1.00 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 1.00 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2-more »
- Publication Date:
- Other Number(s):
- mp-504802
- 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; MgH12S2O9; crystal structure
- OSTI Identifier:
- 1262064
- DOI:
- https://doi.org/10.17188/1262064
Citation Formats
Materials Data on MgH12S2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262064.
Materials Data on MgH12S2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1262064
2020.
"Materials Data on MgH12S2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1262064. https://www.osti.gov/servlets/purl/1262064. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262064,
title = {Materials Data on MgH12S2O9 by Materials Project},
abstractNote = {MgH12SO9S crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two MgH12SO9 ribbons oriented in the (0, 0, 1) direction. In each MgH12SO9 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are six 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 1.00 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 1.00 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. 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. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent H1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. 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 water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1262064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}