Materials Data on TlBiTe2 by Materials Project

doi:10.17188/1751001

Title: Materials Data on TlBiTe2 by Materials Project

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Abstract

TlBiTe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with four equivalent TlTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form TeTl4Bi2 octahedra that share corners with six equivalent TeTl4Bi2 octahedra and edges with twelve TeTl2Bi4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1216532

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; TlBiTe2; Bi-Te-Tl

OSTI Identifier:: 1751001

DOI:: https://doi.org/10.17188/1751001

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                    The Materials Project. Materials Data on TlBiTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751001.

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                    The Materials Project. Materials Data on TlBiTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751001

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                    The Materials Project. 2020.  
"Materials Data on TlBiTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751001.  https://www.osti.gov/servlets/purl/1751001. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751001,

  title        = {Materials Data on TlBiTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlBiTe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with four equivalent TlTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form TeTl4Bi2 octahedra that share corners with six equivalent TeTl4Bi2 octahedra and edges with twelve TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1751001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751001

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