Materials Data on ZrCoAs by Materials Project

doi:10.17188/1313416

Title: Materials Data on ZrCoAs by Materials Project

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Abstract

ZrCoAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent As3- atoms to form ZrAs4 tetrahedra that share corners with twelve equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, and faces with four equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–As bond lengths are 2.68 Å. Co1+ is bonded to six equivalent As3- atoms to form distorted CoAs6 octahedra that share corners with six equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, edges with twelve equivalent CoAs6 octahedra, and faces with four equivalent ZrAs4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Co–As bond lengths are 3.10 Å. As3- is bonded to four equivalent Zr2+ and six equivalent Co1+ atoms to form a mixture of distorted face and corner-sharing AsZr4Co6 tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-961689

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; ZrCoAs; As-Co-Zr

OSTI Identifier:: 1313416

DOI:: https://doi.org/10.17188/1313416

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                    The Materials Project. Materials Data on ZrCoAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313416.

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                    The Materials Project. Materials Data on ZrCoAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1313416

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                    The Materials Project. 2020.  
"Materials Data on ZrCoAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1313416.  https://www.osti.gov/servlets/purl/1313416. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1313416,

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

  author       = {The Materials Project},

  abstractNote = {ZrCoAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent As3- atoms to form ZrAs4 tetrahedra that share corners with twelve equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, and faces with four equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–As bond lengths are 2.68 Å. Co1+ is bonded to six equivalent As3- atoms to form distorted CoAs6 octahedra that share corners with six equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, edges with twelve equivalent CoAs6 octahedra, and faces with four equivalent ZrAs4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Co–As bond lengths are 3.10 Å. As3- is bonded to four equivalent Zr2+ and six equivalent Co1+ atoms to form a mixture of distorted face and corner-sharing AsZr4Co6 tetrahedra.},

  doi          = {10.17188/1313416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313416

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