Materials Data on Ti3Se4 by Materials Project

doi:10.17188/1716877

Title: Materials Data on Ti3Se4 by Materials Project

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Abstract

Ti3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.57 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.53–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.67+ atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1077978

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:: 1716877

DOI:: https://doi.org/10.17188/1716877

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                    Materials Data on Ti3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716877.

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                    Materials Data on Ti3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716877

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                    2020.  
"Materials Data on Ti3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716877.  https://www.osti.gov/servlets/purl/1716877. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1716877,

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

  
  abstractNote = {Ti3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.57 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.53–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.67+ atoms.},

  doi          = {10.17188/1716877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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