Materials Data on TiS2 by Materials Project

doi:10.17188/1729525

Title: Materials Data on TiS2 by Materials Project

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Abstract

TiS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ti–S bond distances ranging from 2.50–2.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing STi4 tetrahedra.

Publication Date:: 2020-05-03

Other Number(s):: mp-1101969

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:: 1729525

DOI:: https://doi.org/10.17188/1729525

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                    Materials Data on TiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729525.

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                    Materials Data on TiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729525

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                    2020.  
"Materials Data on TiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729525.  https://www.osti.gov/servlets/purl/1729525. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1729525,

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

  
  abstractNote = {TiS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ti–S bond distances ranging from 2.50–2.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing STi4 tetrahedra.},

  doi          = {10.17188/1729525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729525

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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.
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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

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