Materials Data on Zn5SeS4 by Materials Project

doi:10.17188/1718460

Title: Materials Data on Zn5SeS4 by Materials Project

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Abstract

Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.44 Å. Both Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. Se2- is bonded to four equivalent Zn2+ atoms to form SeZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight equivalent SZn4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1215580

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; Zn5SeS4; S-Se-Zn

OSTI Identifier:: 1718460

DOI:: https://doi.org/10.17188/1718460

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                    The Materials Project. Materials Data on Zn5SeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718460.

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                    The Materials Project. Materials Data on Zn5SeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718460

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                    The Materials Project. 2020.  
"Materials Data on Zn5SeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718460.  https://www.osti.gov/servlets/purl/1718460. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1718460,

  title        = {Materials Data on Zn5SeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.44 Å. Both Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. Se2- is bonded to four equivalent Zn2+ atoms to form SeZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight equivalent SZn4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.},

  doi          = {10.17188/1718460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1718460

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