Materials Data on Te3As2 by Materials Project

doi:10.17188/1208434

Title: Materials Data on Te3As2 by Materials Project

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Abstract

As2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two As2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Te2+ atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with four equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of As–Te bond distances ranging from 2.67–3.26 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four equivalent AsTe6 octahedra, and edges with three equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.81–2.99 Å. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the second Te2+ site, Te2+ is bonded to five As3- atoms to form distorted edge-sharing TeAs5 square pyramids. In the third Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three equivalent As3-more » atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-484

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; Te3As2; As-Te

OSTI Identifier:: 1208434

DOI:: https://doi.org/10.17188/1208434

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                    The Materials Project. Materials Data on Te3As2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208434.

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                    The Materials Project. Materials Data on Te3As2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208434

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                    The Materials Project. 2020.  
"Materials Data on Te3As2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208434.  https://www.osti.gov/servlets/purl/1208434. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1208434,

  title        = {Materials Data on Te3As2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {As2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two As2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Te2+ atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with four equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of As–Te bond distances ranging from 2.67–3.26 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four equivalent AsTe6 octahedra, and edges with three equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.81–2.99 Å. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the second Te2+ site, Te2+ is bonded to five As3- atoms to form distorted edge-sharing TeAs5 square pyramids. In the third Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three equivalent As3- atoms.},

  doi          = {10.17188/1208434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208434

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