Materials Data on Ti2CrTe4 by Materials Project

doi:10.17188/1355427

Title: Materials Data on Ti2CrTe4 by Materials Project

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Abstract

Ti2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–Te bond distances ranging from 2.73–2.95 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.75 Å) and four longer (2.81 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ti3+ and two equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Ti3+ and one Cr2+ atom.

Publication Date:: 2020-07-17

Other Number(s):: mp-1025345

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; Cr-Te-Ti; crystal structure; Ti2CrTe4

OSTI Identifier:: 1355427

DOI:: https://doi.org/10.17188/1355427

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                    Materials Data on Ti2CrTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355427.

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                    Materials Data on Ti2CrTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355427

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                    2020.  
"Materials Data on Ti2CrTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355427.  https://www.osti.gov/servlets/purl/1355427. Pub date:Fri Jul 17 20:00:00 EDT 2020

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@article{osti_1355427,

  title        = {Materials Data on Ti2CrTe4 by Materials Project},

  
  abstractNote = {Ti2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–Te bond distances ranging from 2.73–2.95 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.75 Å) and four longer (2.81 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ti3+ and two equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Ti3+ and one Cr2+ atom.},

  doi          = {10.17188/1355427},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1355427

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