Materials Data on Ti2S3 by Materials Project

doi:10.17188/1687449

Title: Materials Data on Ti2S3 by Materials Project

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Abstract

Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1217192

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; Ti2S3; S-Ti

OSTI Identifier:: 1687449

DOI:: https://doi.org/10.17188/1687449

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                    The Materials Project. Materials Data on Ti2S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687449.

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                    The Materials Project. Materials Data on Ti2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687449

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                    The Materials Project. 2020.  
"Materials Data on Ti2S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687449.  https://www.osti.gov/servlets/purl/1687449. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1687449,

  title        = {Materials Data on Ti2S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},

  doi          = {10.17188/1687449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687449

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