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Title: Materials Data on MgH6(SO4)4 by Materials Project

Abstract

MgH6(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atomsmore » to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ 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 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-24460
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; MgH6(SO4)4; H-Mg-O-S
OSTI Identifier:
1200105
DOI:
https://doi.org/10.17188/1200105

Citation Formats

The Materials Project. Materials Data on MgH6(SO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200105.
The Materials Project. Materials Data on MgH6(SO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1200105
The Materials Project. 2020. "Materials Data on MgH6(SO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1200105. https://www.osti.gov/servlets/purl/1200105. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1200105,
title = {Materials Data on MgH6(SO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH6(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, 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 19–34°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ 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 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.},
doi = {10.17188/1200105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}