Materials Data on MgSi2 by Materials Project

doi:10.17188/1685283

Title: Materials Data on MgSi2 by Materials Project

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Abstract

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mgmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1073470

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; MgSi2; Mg-Si

OSTI Identifier:: 1685283

DOI:: https://doi.org/10.17188/1685283

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685283.

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685283

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                    The Materials Project. 2020.  
"Materials Data on MgSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685283.  https://www.osti.gov/servlets/purl/1685283. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685283,

  title        = {Materials Data on MgSi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.},

  doi          = {10.17188/1685283},

  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/10.17188/1685283

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Materials Data on MgSi2 by Materials Project

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MgSi2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–2.96 Å. Si is bonded in a 9-coordinate geometry to five equivalent Mg and four equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.55 Å.
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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on MgSi2 by Materials Project

Dataset The Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging frommore »« less

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