Materials Data on TlInS2 by Materials Project

doi:10.17188/1198792

Title: Materials Data on TlInS2 by Materials Project

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Abstract

TlInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.24 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-07-15

Other Number(s):: mp-22566

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; In-S-Tl; TlInS2

OSTI Identifier:: 1198792

DOI:: https://doi.org/10.17188/1198792

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                    Materials Data on TlInS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198792.

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                    Materials Data on TlInS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198792

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                    2020.  
"Materials Data on TlInS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198792.  https://www.osti.gov/servlets/purl/1198792. Pub date:Wed Jul 15 20:00:00 EDT 2020

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@article{osti_1198792,

  title        = {Materials Data on TlInS2 by Materials Project},

  
  abstractNote = {TlInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.24 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1198792},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1198792

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Materials Data on TlInS2 by Materials Project

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TlInS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.23 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted corner, edge, and face-sharing STl3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
Materials Data on TlInS2 by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on TlInS2 by Materials Project

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TlInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are twomore »« less
Materials Data on TlInS2 by Materials Project

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TlInS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.91 Å. In3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.78–2.90 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, two equivalent In3+, and two equivalent S2- atoms. There are one shorter (2.10 Å) and one longer (3.15 Å)more »« less
Materials Data on TlInS2 by Materials Project

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TlInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent In3+ and six equivalent S2- atoms to form distorted TlIn2S6 hexagonal bipyramids that share corners with two equivalent TlIn2S6 hexagonal bipyramids, corners with six equivalent STl3InS trigonal bipyramids, edges with six equivalent TlIn2S6 hexagonal bipyramids, and edges with two equivalent STl3InS trigonal bipyramids. Both Tl–In bond lengths are 3.26 Å. There are four shorter (3.20 Å) and two longer (3.23 Å) Tl–S bond lengths. In3+ is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent S2- atoms. Bothmore »« less

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