Materials Data on MgSi2 by Materials Project

doi:10.17188/1744170

Title: Materials Data on MgSi2 by Materials Project

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Abstract

MgSi2 is Tungsten Carbide-like structured and 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 to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. In the second Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.88 Å) and two longer (2.89 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1073325

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:: 1744170

DOI:: https://doi.org/10.17188/1744170

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744170.

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                    The Materials Project. Materials Data on MgSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744170

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                    The Materials Project. 2020.  
"Materials Data on MgSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744170.  https://www.osti.gov/servlets/purl/1744170. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744170,

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

  author       = {The Materials Project},

  abstractNote = {MgSi2 is Tungsten Carbide-like structured and 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 to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. In the second Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.88 Å) and two longer (2.89 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.},

  doi          = {10.17188/1744170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744170

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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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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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