Materials Data on Mg6BSb by Materials Project

doi:10.17188/1672827

Title: Materials Data on Mg6BSb by Materials Project

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Abstract

Mg6BSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Sb atoms. The Mg–B bond length is 2.47 Å. There are one shorter (3.23 Å) and one longer (3.34 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Sb bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.49 Å. Both Mg–Sb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.99 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Sb is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1100151

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; Mg6BSb; B-Mg-Sb

OSTI Identifier:: 1672827

DOI:: https://doi.org/10.17188/1672827

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                    The Materials Project. Materials Data on Mg6BSb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672827.

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                    The Materials Project. Materials Data on Mg6BSb by Materials Project.  United States.  doi:https://doi.org/10.17188/1672827

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                    The Materials Project. 2020.  
"Materials Data on Mg6BSb by Materials Project".  United States.  doi:https://doi.org/10.17188/1672827.  https://www.osti.gov/servlets/purl/1672827. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672827,

  title        = {Materials Data on Mg6BSb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg6BSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Sb atoms. The Mg–B bond length is 2.47 Å. There are one shorter (3.23 Å) and one longer (3.34 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Sb bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.49 Å. Both Mg–Sb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.99 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Sb is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.},

  doi          = {10.17188/1672827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672827

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