Materials Data on InGaS3 by Materials Project

doi:10.17188/1262144

Title: Materials Data on InGaS3 by Materials Project

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Abstract

InGaS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.53–2.70 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-504951

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:: 1262144

DOI:: https://doi.org/10.17188/1262144

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                    The Materials Project. Materials Data on InGaS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262144.

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                    The Materials Project. Materials Data on InGaS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262144

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                    The Materials Project. 2020.  
"Materials Data on InGaS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262144.  https://www.osti.gov/servlets/purl/1262144. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1262144,

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

  author       = {The Materials Project},

  abstractNote = {InGaS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.53–2.70 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1262144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1262144

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