Materials Data on Mg2Si4O11 by Materials Project

doi:10.17188/1752948

Title: Materials Data on Mg2Si4O11 by Materials Project

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Abstract

Mg2Si4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mg–O bond length. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211034

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; Mg2Si4O11; Mg-O-Si

OSTI Identifier:: 1752948

DOI:: https://doi.org/10.17188/1752948

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                    The Materials Project. Materials Data on Mg2Si4O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752948.

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                    The Materials Project. Materials Data on Mg2Si4O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752948

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                    The Materials Project. 2020.  
"Materials Data on Mg2Si4O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752948.  https://www.osti.gov/servlets/purl/1752948. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1752948,

  title        = {Materials Data on Mg2Si4O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Si4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mg–O bond length. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Mg atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms.},

  doi          = {10.17188/1752948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752948

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