Materials Data on TiS by Materials Project

doi:10.17188/1269997

Title: Materials Data on TiS by Materials Project

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Abstract

TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.50 Å. In the second Ti2+ site, Ti2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.37 Å) and three longer (2.59 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti2+ atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second S2- site, S2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner and edge-sharing STi6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-557762

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; TiS; S-Ti

OSTI Identifier:: 1269997

DOI:: https://doi.org/10.17188/1269997

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                    The Materials Project. Materials Data on TiS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269997.

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                    The Materials Project. Materials Data on TiS by Materials Project.  United States.  doi:https://doi.org/10.17188/1269997

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                    The Materials Project. 2020.  
"Materials Data on TiS by Materials Project".  United States.  doi:https://doi.org/10.17188/1269997.  https://www.osti.gov/servlets/purl/1269997. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1269997,

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

  author       = {The Materials Project},

  abstractNote = {TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.50 Å. In the second Ti2+ site, Ti2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.37 Å) and three longer (2.59 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti2+ atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second S2- site, S2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner and edge-sharing STi6 octahedra.},

  doi          = {10.17188/1269997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269997

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