Materials Data on TaFeTe3 by Materials Project

doi:10.17188/1312766

Title: Materials Data on TaFeTe3 by Materials Project

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Abstract

FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8848

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; TaFeTe3; Fe-Ta-Te

OSTI Identifier:: 1312766

DOI:: https://doi.org/10.17188/1312766

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                    The Materials Project. Materials Data on TaFeTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312766.

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                    The Materials Project. Materials Data on TaFeTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312766

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                    The Materials Project. 2020.  
"Materials Data on TaFeTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312766.  https://www.osti.gov/servlets/purl/1312766. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1312766,

  title        = {Materials Data on TaFeTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.},

  doi          = {10.17188/1312766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1312766

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