Materials Data on Bi3Se4 by Materials Project

doi:10.17188/1266601

Title: Materials Data on Bi3Se4 by Materials Project

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Abstract

Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-542615

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; Bi3Se4; Bi-Se

OSTI Identifier:: 1266601

DOI:: https://doi.org/10.17188/1266601

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                    The Materials Project. Materials Data on Bi3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266601.

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                    The Materials Project. Materials Data on Bi3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266601

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                    The Materials Project. 2020.  
"Materials Data on Bi3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266601.  https://www.osti.gov/servlets/purl/1266601. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266601,

  title        = {Materials Data on Bi3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.},

  doi          = {10.17188/1266601},

  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/10.17188/1266601

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