Materials Data on MgSi2 by Materials Project

doi:10.17188/1664017

Title: Materials Data on MgSi2 by Materials Project

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Abstract

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 spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth 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 2.78–3.07 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.84 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 distancesmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1073455

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mg-Si; MgSi2; crystal structure

OSTI Identifier:: 1664017

DOI:: https://doi.org/10.17188/1664017

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                    Materials Data on MgSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664017.

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                    Materials Data on MgSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664017

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                    2020.  
"Materials Data on MgSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664017.  https://www.osti.gov/servlets/purl/1664017. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1664017,

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

  
  abstractNote = {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 spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth 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 2.78–3.07 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.84 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 2.40–2.54 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.54 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.},

  doi          = {10.17188/1664017},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1664017

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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 Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.23 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. There are four inequivalent Si sites. In themore »« less
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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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the second 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 2.77–2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread ofmore »« less
Materials Data on MgSi2 by Materials Project

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MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. There are five inequivalent Si sites. In the first Si site,more »« less
Materials Data on MgSi2 by Materials Project

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MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging frommore »« less

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