Materials Data on Mg3H2(SO5)2 by Materials Project

doi:10.17188/1665655

Title: Materials Data on Mg3H2(SO5)2 by Materials Project

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Abstract

Mg3H2(SO5)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210916

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; Mg3H2(SO5)2; H-Mg-O-S

OSTI Identifier:: 1665655

DOI:: https://doi.org/10.17188/1665655

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                    The Materials Project. Materials Data on Mg3H2(SO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665655.

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                    The Materials Project. Materials Data on Mg3H2(SO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665655

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                    The Materials Project. 2019.  
"Materials Data on Mg3H2(SO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665655.  https://www.osti.gov/servlets/purl/1665655. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1665655,

  title        = {Materials Data on Mg3H2(SO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3H2(SO5)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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.},

  doi          = {10.17188/1665655},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1665655

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