Materials Data on MgSi by Materials Project

doi:10.17188/1675491

Title: Materials Data on MgSi by Materials Project

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Abstract

MgSi crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSi sheet oriented in the (0, -1, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.06 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.26–2.69 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Mg and two equivalent Si atoms. There are one shorter (2.22 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. The Si–Simore » bond length is 2.63 Å.« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1073789

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; MgSi; Mg-Si

OSTI Identifier:: 1675491

DOI:: https://doi.org/10.17188/1675491

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                    The Materials Project. Materials Data on MgSi by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675491.

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                    The Materials Project. Materials Data on MgSi by Materials Project.  United States.  doi:https://doi.org/10.17188/1675491

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                    The Materials Project. 2020.  
"Materials Data on MgSi by Materials Project".  United States.  doi:https://doi.org/10.17188/1675491.  https://www.osti.gov/servlets/purl/1675491. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1675491,

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

  author       = {The Materials Project},

  abstractNote = {MgSi crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSi sheet oriented in the (0, -1, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.06 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.26–2.69 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Mg and two equivalent Si atoms. There are one shorter (2.22 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. The Si–Si bond length is 2.63 Å.},

  doi          = {10.17188/1675491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675491

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