DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MgH12SO9 by Materials Project

Abstract

(MgH7SO7)2(H2)2(H2O)2H2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one dihydrogen molecule; one water molecule; one water molecule; and one MgH7SO7 ribbon oriented in the (1, 0, 0) direction. In the MgH7SO7 ribbon, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.03 Å. There are seven 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded inmore » a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.67 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1180930
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgH12SO9; H-Mg-O-S
OSTI Identifier:
1655939
DOI:
https://doi.org/10.17188/1655939

Citation Formats

The Materials Project. Materials Data on MgH12SO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655939.
The Materials Project. Materials Data on MgH12SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1655939
The Materials Project. 2019. "Materials Data on MgH12SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1655939. https://www.osti.gov/servlets/purl/1655939. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1655939,
title = {Materials Data on MgH12SO9 by Materials Project},
author = {The Materials Project},
abstractNote = {(MgH7SO7)2(H2)2(H2O)2H2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one dihydrogen molecule; one water molecule; one water molecule; and one MgH7SO7 ribbon oriented in the (1, 0, 0) direction. In the MgH7SO7 ribbon, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.03 Å. There are seven 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.67 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1655939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}