Materials Data on Zn2Ga2S5 by Materials Project

doi:10.17188/1665689

Title: Materials Data on Zn2Ga2S5 by Materials Project

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Abstract

Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners withmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1093997

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; Zn2Ga2S5; Ga-S-Zn

OSTI Identifier:: 1665689

DOI:: https://doi.org/10.17188/1665689

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                    The Materials Project. Materials Data on Zn2Ga2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1665689.

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                    The Materials Project. Materials Data on Zn2Ga2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665689

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                    The Materials Project. 2020.  
"Materials Data on Zn2Ga2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665689.  https://www.osti.gov/servlets/purl/1665689. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1665689,

  title        = {Materials Data on Zn2Ga2S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners with six equivalent SZn3Ga tetrahedra, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.},

  doi          = {10.17188/1665689},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1665689

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