Materials Data on Sc3Te4 by Materials Project

doi:10.17188/1672400

Title: Materials Data on Sc3Te4 by Materials Project

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Abstract

Sc3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sc3Te4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) Sc–Te bond lengths. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.08 Å) Sc–Te bond lengths. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are three shorter (2.96 Å) and three longer (2.97 Å) Sc–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms. In the second Te2- site, Te2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1219373

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; Sc3Te4; Sc-Te

OSTI Identifier:: 1672400

DOI:: https://doi.org/10.17188/1672400

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                    The Materials Project. Materials Data on Sc3Te4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672400.

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                    The Materials Project. Materials Data on Sc3Te4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672400

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                    The Materials Project. 2020.  
"Materials Data on Sc3Te4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672400.  https://www.osti.gov/servlets/purl/1672400. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1672400,

  title        = {Materials Data on Sc3Te4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sc3Te4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) Sc–Te bond lengths. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.08 Å) Sc–Te bond lengths. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are three shorter (2.96 Å) and three longer (2.97 Å) Sc–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms. In the second Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing TeSc6 octahedra. In the third Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of distorted edge and corner-sharing TeSc6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms.},

  doi          = {10.17188/1672400},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672400

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