Materials Data on MgSiO3 by Materials Project

doi:10.17188/1280091

Title: Materials Data on MgSiO3 by Materials Project

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Abstract

MgSiO3 crystallizes in the monoclinic P2_1/c 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 distorted MgO6 octahedra that share corners with six equivalent SiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent SiO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with five MgO6 octahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Mg–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site,more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-642216

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; MgSiO3; Mg-O-Si

OSTI Identifier:: 1280091

DOI:: https://doi.org/10.17188/1280091

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                    The Materials Project. Materials Data on MgSiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280091.

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                    The Materials Project. Materials Data on MgSiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280091

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                    The Materials Project. 2020.  
"Materials Data on MgSiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280091.  https://www.osti.gov/servlets/purl/1280091. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1280091,

  title        = {Materials Data on MgSiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSiO3 crystallizes in the monoclinic P2_1/c 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 distorted MgO6 octahedra that share corners with six equivalent SiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent SiO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with five MgO6 octahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Mg–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent SiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of Si–O bond distances ranging from 1.75–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded to three Mg2+ and two equivalent Si4+ atoms to form distorted edge-sharing OMg3Si2 trigonal bipyramids.},

  doi          = {10.17188/1280091},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280091

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