Materials Data on TiS2 by Materials Project

doi:10.17188/1740383

Title: Materials Data on TiS2 by Materials Project

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Abstract

TiS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TiS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1077021

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; S-Ti; TiS2; crystal structure

OSTI Identifier:: 1740383

DOI:: https://doi.org/10.17188/1740383

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                    Materials Data on TiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740383.

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                    Materials Data on TiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740383

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                    2020.  
"Materials Data on TiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740383.  https://www.osti.gov/servlets/purl/1740383. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740383,

  title        = {Materials Data on TiS2 by Materials Project},

  
  abstractNote = {TiS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TiS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.},

  doi          = {10.17188/1740383},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740383

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Materials Data on TiS2 by Materials Project

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TiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing TiS12 cuboctahedra. All Ti–S bond lengths are 2.89 Å. S2- is bonded in a 11-coordinate geometry to six equivalent Ti4+ and five equivalent S2- atoms. There are three shorter (2.49 Å) and two longer (2.93 Å) S–S bond lengths.
Materials Data on TiS2 by Materials Project

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TiS2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ti–S bond lengths are 2.58 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Ti4+ atoms.
Materials Data on TiS2 by Materials Project

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TiS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
Materials Data on TiS2 by Materials Project

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TiS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ti–S bond distances ranging from 1.97–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ti–S bond lengths are 1.93 Å. In the third Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Ti–S bondmore »« less
Materials Data on TiS2 by Materials Project

Dataset

TiS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

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