Materials Data on ZnSnAs2 by Materials Project

doi:10.17188/1745221

Title: Materials Data on ZnSnAs2 by Materials Project

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Abstract

ZnSnAs2 is beta beryllia-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.61 Å) Zn–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.70 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing AsZn3Sn tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form corner-sharing AsZnSn3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215503

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; ZnSnAs2; As-Sn-Zn

OSTI Identifier:: 1745221

DOI:: https://doi.org/10.17188/1745221

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                    The Materials Project. Materials Data on ZnSnAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745221.

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                    The Materials Project. Materials Data on ZnSnAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745221

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                    The Materials Project. 2020.  
"Materials Data on ZnSnAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745221.  https://www.osti.gov/servlets/purl/1745221. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745221,

  title        = {Materials Data on ZnSnAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnSnAs2 is beta beryllia-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.61 Å) Zn–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent SnAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.70 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing AsZn3Sn tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form corner-sharing AsZnSn3 tetrahedra.},

  doi          = {10.17188/1745221},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745221

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