Materials Data on ZnGaPSe by Materials Project

doi:10.17188/1653069

Title: Materials Data on ZnGaPSe by Materials Project

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Abstract

ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-1215439

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; ZnGaPSe; Ga-P-Se-Zn

OSTI Identifier:: 1653069

DOI:: https://doi.org/10.17188/1653069

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                    The Materials Project. Materials Data on ZnGaPSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653069.

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                    The Materials Project. Materials Data on ZnGaPSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1653069

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                    The Materials Project. 2020.  
"Materials Data on ZnGaPSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1653069.  https://www.osti.gov/servlets/purl/1653069. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1653069,

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

  author       = {The Materials Project},

  abstractNote = {ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.},

  doi          = {10.17188/1653069},

  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/10.17188/1653069

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