Materials Data on Mg3(SO5)2 by Materials Project

doi:10.17188/1683713

Title: Materials Data on Mg3(SO5)2 by Materials Project

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Abstract

Mg3(SO5)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O 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 51°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O 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 46–51°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the second O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201747

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; Mg3(SO5)2; Mg-O-S

OSTI Identifier:: 1683713

DOI:: https://doi.org/10.17188/1683713

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                    The Materials Project. Materials Data on Mg3(SO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683713.

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                    The Materials Project. Materials Data on Mg3(SO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683713

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                    The Materials Project. 2020.  
"Materials Data on Mg3(SO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683713.  https://www.osti.gov/servlets/purl/1683713. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1683713,

  title        = {Materials Data on Mg3(SO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3(SO5)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O 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 51°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O 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 46–51°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom.},

  doi          = {10.17188/1683713},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1683713

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