Materials Data on Mg2SiO4 by Materials Project

doi:10.17188/1263610

Title: Materials Data on Mg2SiO4 by Materials Project

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Abstract

Mg2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. 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 1.87–2.19 Å. In the third 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 SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-5392

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; Mg2SiO4; Mg-O-Si

OSTI Identifier:: 1263610

DOI:: https://doi.org/10.17188/1263610

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                    The Materials Project. Materials Data on Mg2SiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263610.

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                    The Materials Project. Materials Data on Mg2SiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263610

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                    The Materials Project. 2020.  
"Materials Data on Mg2SiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263610.  https://www.osti.gov/servlets/purl/1263610. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1263610,

  title        = {Materials Data on Mg2SiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. 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 1.87–2.19 Å. In the third 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 SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded to five Mg2+ atoms to form edge-sharing OMg5 square pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.},

  doi          = {10.17188/1263610},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1263610

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