Materials Data on Ti2VTe4 by Materials Project

doi:10.17188/1741871

Title: Materials Data on Ti2VTe4 by Materials Project

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Abstract

Ti2VTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1217132

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; Ti2VTe4; Te-Ti-V

OSTI Identifier:: 1741871

DOI:: https://doi.org/10.17188/1741871

Citation Formats


                    The Materials Project. Materials Data on Ti2VTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741871.

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                    The Materials Project. Materials Data on Ti2VTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741871

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                    The Materials Project. 2020.  
"Materials Data on Ti2VTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741871.  https://www.osti.gov/servlets/purl/1741871. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1741871,

  title        = {Materials Data on Ti2VTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2VTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.71–2.94 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ti3+ and two equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.},

  doi          = {10.17188/1741871},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741871

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