Materials Data on TlInS2 by Materials Project

doi:10.17188/1279324

Title: Materials Data on TlInS2 by Materials Project

Abstract

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) S–S bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, one In3+, and two equivalent S2- atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-20

Other Number(s):: mp-632539

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; TlInS2; In-S-Tl

OSTI Identifier:: 1279324

DOI:: 10.17188/1279324

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on TlInS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279324.

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                    Persson, Kristin, & Project, Materials. Materials Data on TlInS2 by Materials Project.  United States.  doi:10.17188/1279324.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on TlInS2 by Materials Project".  United States.  doi:10.17188/1279324.  https://www.osti.gov/servlets/purl/1279324. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1279324,

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

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {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) S–S bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, one In3+, and two equivalent S2- atoms.},

  doi          = {10.17188/1279324},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on TlInS2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

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

Dataset Persson, Kristin ; Project, Materials

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

Dataset Persson, Kristin ; Project, Materials

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°.
Materials Data on TlInS2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

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

Dataset Persson, Kristin ; Project, Materials

TlInS2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.44 Å. In3+ is bonded to four equivalent S2- atoms to form edge-sharing InS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent In3+ atoms.

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)