Materials Data on Ca(ZnAs)2 by Materials Project

doi:10.17188/1313342

Title: Materials Data on Ca(ZnAs)2 by Materials Project

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Abstract

CaZn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Ca–As bond lengths are 3.03 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.55 Å) and one longer (2.63 Å) Zn–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-9571

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Ca-Zn; Ca(ZnAs)2; crystal structure

OSTI Identifier:: 1313342

DOI:: https://doi.org/10.17188/1313342

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                    Materials Data on Ca(ZnAs)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313342.

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                    Materials Data on Ca(ZnAs)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313342

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                    2020.  
"Materials Data on Ca(ZnAs)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313342.  https://www.osti.gov/servlets/purl/1313342. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1313342,

  title        = {Materials Data on Ca(ZnAs)2 by Materials Project},

  
  abstractNote = {CaZn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Ca–As bond lengths are 3.03 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.55 Å) and one longer (2.63 Å) Zn–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids.},

  doi          = {10.17188/1313342},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313342

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