Materials Data on BaSiB by Materials Project

doi:10.17188/1279233

Title: Materials Data on BaSiB by Materials Project

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Abstract

BaBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent B and four equivalent Si atoms. All Ba–B bond lengths are 3.40 Å. All Ba–Si bond lengths are 2.95 Å. B is bonded to six equivalent Ba atoms to form BBa6 octahedra that share corners with six equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, edges with twelve equivalent BBa6 octahedra, and faces with four equivalent SiBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Si is bonded to four equivalent Ba atoms to form SiBa4 tetrahedra that share corners with twelve equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, and faces with four equivalent BBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-631544

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; BaSiB; B-Ba-Si

OSTI Identifier:: 1279233

DOI:: https://doi.org/10.17188/1279233

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                    The Materials Project. Materials Data on BaSiB by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279233.

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                    The Materials Project. Materials Data on BaSiB by Materials Project.  United States.  doi:https://doi.org/10.17188/1279233

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                    The Materials Project. 2020.  
"Materials Data on BaSiB by Materials Project".  United States.  doi:https://doi.org/10.17188/1279233.  https://www.osti.gov/servlets/purl/1279233. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1279233,

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

  author       = {The Materials Project},

  abstractNote = {BaBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent B and four equivalent Si atoms. All Ba–B bond lengths are 3.40 Å. All Ba–Si bond lengths are 2.95 Å. B is bonded to six equivalent Ba atoms to form BBa6 octahedra that share corners with six equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, edges with twelve equivalent BBa6 octahedra, and faces with four equivalent SiBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Si is bonded to four equivalent Ba atoms to form SiBa4 tetrahedra that share corners with twelve equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, and faces with four equivalent BBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.},

  doi          = {10.17188/1279233},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279233

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