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Title: Materials Data on MgH12SO10 by Materials Project

Abstract

Mg(H2O)6MgH12(SO7)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four magnesium;hexahydrate molecules and four MgH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each MgH12(SO7)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 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 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 0.99 Å. In the sixth H1+ site, H1+ is bondedmore » in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201310
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; MgH12SO10; H-Mg-O-S
OSTI Identifier:
1680321
DOI:
https://doi.org/10.17188/1680321

Citation Formats

The Materials Project. Materials Data on MgH12SO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680321.
The Materials Project. Materials Data on MgH12SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1680321
The Materials Project. 2019. "Materials Data on MgH12SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1680321. https://www.osti.gov/servlets/purl/1680321. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680321,
title = {Materials Data on MgH12SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(H2O)6MgH12(SO7)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four magnesium;hexahydrate molecules and four MgH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each MgH12(SO7)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 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 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 0.99 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1680321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}