Materials Data on Mg3SiO6 by Materials Project

doi:10.17188/1705787

Title: Materials Data on Mg3SiO6 by Materials Project

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Abstract

Mg3SiO6 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma 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 eight equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210674

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; Mg3SiO6; Mg-O-Si

OSTI Identifier:: 1705787

DOI:: https://doi.org/10.17188/1705787

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                    The Materials Project. Materials Data on Mg3SiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705787.

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                    The Materials Project. Materials Data on Mg3SiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705787

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                    The Materials Project. 2020.  
"Materials Data on Mg3SiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705787.  https://www.osti.gov/servlets/purl/1705787. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1705787,

  title        = {Materials Data on Mg3SiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3SiO6 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma 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 eight equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mg atoms.},

  doi          = {10.17188/1705787},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705787

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