Materials Data on Bi2Te3 by Materials Project

doi:10.17188/1274403

Title: Materials Data on Bi2Te3 by Materials Project

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Abstract

Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-568390

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; Bi2Te3; Bi-Te

OSTI Identifier:: 1274403

DOI:: https://doi.org/10.17188/1274403

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                    The Materials Project. Materials Data on Bi2Te3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274403.

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                    The Materials Project. Materials Data on Bi2Te3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274403

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                    The Materials Project. 2020.  
"Materials Data on Bi2Te3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274403.  https://www.osti.gov/servlets/purl/1274403. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1274403,

  title        = {Materials Data on Bi2Te3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1274403},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274403

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