Materials Data on MgSiO3 by Materials Project

doi:10.17188/1277369

Title: Materials Data on MgSiO3 by Materials Project

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Abstract

MgSiO3 crystallizes in the monoclinic C2/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 MgO6 octahedra that share corners with four equivalent SiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.49 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with three equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Si–O bond distances ranging from 1.72–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OMg3Si2 square pyramids. In the second O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-603907

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:: 1277369

DOI:: https://doi.org/10.17188/1277369

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                    The Materials Project. Materials Data on MgSiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277369.

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                    The Materials Project. Materials Data on MgSiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277369

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                    The Materials Project. 2020.  
"Materials Data on MgSiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277369.  https://www.osti.gov/servlets/purl/1277369. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1277369,

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

  author       = {The Materials Project},

  abstractNote = {MgSiO3 crystallizes in the monoclinic C2/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 MgO6 octahedra that share corners with four equivalent SiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.49 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with three equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Si–O bond distances ranging from 1.72–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OMg3Si2 square pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1277369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277369

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