Materials Data on InGaS3 by Materials Project

doi:10.17188/1731558

Title: Materials Data on InGaS3 by Materials Project

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Abstract

In(GaS2)2InS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In(GaS2)2 sheet oriented in the (0, 0, 1) direction and one InS2 sheet oriented in the (0, 0, 1) direction. In the In(GaS2)2 sheet, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.48 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1224507

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; InGaS3; Ga-In-S

OSTI Identifier:: 1731558

DOI:: https://doi.org/10.17188/1731558

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                    The Materials Project. Materials Data on InGaS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731558.

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                    The Materials Project. Materials Data on InGaS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731558

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                    The Materials Project. 2020.  
"Materials Data on InGaS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731558.  https://www.osti.gov/servlets/purl/1731558. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1731558,

  title        = {Materials Data on InGaS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In(GaS2)2InS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In(GaS2)2 sheet oriented in the (0, 0, 1) direction and one InS2 sheet oriented in the (0, 0, 1) direction. In the In(GaS2)2 sheet, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.48 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the InS2 sheet, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.56 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one In3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.},

  doi          = {10.17188/1731558},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1731558

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