Materials Data on ZnIn3AsSe4 by Materials Project

doi:10.17188/1716854

Title: Materials Data on ZnIn3AsSe4 by Materials Project

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Abstract

ZnIn3AsSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three Se2- atoms to form ZnAsSe3 tetrahedra that share corners with nine InAsSe3 tetrahedra. The Zn–As bond length is 2.50 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.68 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215418

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; ZnIn3AsSe4; As-In-Se-Zn

OSTI Identifier:: 1716854

DOI:: https://doi.org/10.17188/1716854

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                    The Materials Project. Materials Data on ZnIn3AsSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716854.

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                    The Materials Project. Materials Data on ZnIn3AsSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716854

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                    The Materials Project. 2020.  
"Materials Data on ZnIn3AsSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716854.  https://www.osti.gov/servlets/purl/1716854. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1716854,

  title        = {Materials Data on ZnIn3AsSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnIn3AsSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three Se2- atoms to form ZnAsSe3 tetrahedra that share corners with nine InAsSe3 tetrahedra. The Zn–As bond length is 2.50 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.68 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. As3- is bonded in a tetrahedral geometry to one Zn2+ and three In3+ atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.},

  doi          = {10.17188/1716854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716854

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