Materials Data on Mg(B6C)2 by Materials Project

doi:10.17188/1274704

Title: Materials Data on Mg(B6C)2 by Materials Project

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Abstract

B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-568803

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(B6C)2; B-C-Mg

OSTI Identifier:: 1274704

DOI:: https://doi.org/10.17188/1274704

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                    The Materials Project. Materials Data on Mg(B6C)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274704.

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                    The Materials Project. Materials Data on Mg(B6C)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274704

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                    The Materials Project. 2020.  
"Materials Data on Mg(B6C)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274704.  https://www.osti.gov/servlets/purl/1274704. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274704,

  title        = {Materials Data on Mg(B6C)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.},

  doi          = {10.17188/1274704},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274704

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