Materials Data on Mg(SiB6)2 by Materials Project

doi:10.17188/1273762

Title: Materials Data on Mg(SiB6)2 by Materials Project

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Abstract

MgB12Si2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen boron molecules and four Mg(B4Si)2 clusters. In each Mg(B4Si)2 cluster, Mg2+ is bonded in a distorted bent 150 degrees geometry to two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Mg–Si bond lengths. There are six inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.08 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.17 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-567224

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; Mg(SiB6)2; B-Mg-Si

OSTI Identifier:: 1273762

DOI:: https://doi.org/10.17188/1273762

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                    The Materials Project. Materials Data on Mg(SiB6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273762.

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                    The Materials Project. Materials Data on Mg(SiB6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273762

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                    The Materials Project. 2020.  
"Materials Data on Mg(SiB6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273762.  https://www.osti.gov/servlets/purl/1273762. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1273762,

  title        = {Materials Data on Mg(SiB6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgB12Si2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen boron molecules and four Mg(B4Si)2 clusters. In each Mg(B4Si)2 cluster, Mg2+ is bonded in a distorted bent 150 degrees geometry to two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Mg–Si bond lengths. There are six inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.08 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.17 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to one Mg2+ and four B+0.50+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to one Mg2+ and four B+0.50+ atoms.},

  doi          = {10.17188/1273762},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273762

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