Materials Data on MgSi2 by Materials Project

doi:10.17188/1692811

Title: Materials Data on MgSi2 by Materials Project

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Abstract

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 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1073315

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:: 1692811

DOI:: https://doi.org/10.17188/1692811

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1692811.

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1692811

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                    The Materials Project. 2020.  
"Materials Data on MgSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1692811.  https://www.osti.gov/servlets/purl/1692811. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1692811,

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

  author       = {The Materials Project},

  abstractNote = {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 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.},

  doi          = {10.17188/1692811},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1692811

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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.
Materials Data on MgSi2 by Materials Project

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MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spreadmore »« less
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MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi12 cuboctahedra and edges with two equivalent MgSi6 octahedra. There are two shorter (2.87 Å) and four longer (2.88 Å) Mg–Si bond lengths. In the third Mg site, Mg is bondedmore »« less
Materials Data on MgSi2 by Materials Project

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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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