Materials Data on Ti3Se4 by Materials Project

doi:10.17188/1313060

Title: Materials Data on Ti3Se4 by Materials Project

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Abstract

Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-9227

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; Se-Ti; Ti3Se4; crystal structure

OSTI Identifier:: 1313060

DOI:: https://doi.org/10.17188/1313060

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                    Materials Data on Ti3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313060.

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                    Materials Data on Ti3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313060

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                    2020.  
"Materials Data on Ti3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313060.  https://www.osti.gov/servlets/purl/1313060. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1313060,

  title        = {Materials Data on Ti3Se4 by Materials Project},

  
  abstractNote = {Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.},

  doi          = {10.17188/1313060},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313060

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