Materials Data on Bi2Te4Pb by Materials Project

doi:10.17188/1282976

Title: Materials Data on Bi2Te4Pb by Materials Project

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Abstract

PbBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.28 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-676250

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; Bi2Te4Pb; Bi-Pb-Te

OSTI Identifier:: 1282976

DOI:: https://doi.org/10.17188/1282976

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                    The Materials Project. Materials Data on Bi2Te4Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282976.

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                    The Materials Project. Materials Data on Bi2Te4Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1282976

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                    The Materials Project. 2020.  
"Materials Data on Bi2Te4Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1282976.  https://www.osti.gov/servlets/purl/1282976. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1282976,

  title        = {Materials Data on Bi2Te4Pb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.28 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1282976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282976

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