Materials Data on BiSe by Materials Project

doi:10.17188/1202064

Title: Materials Data on BiSe by Materials Project

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Abstract

BiSe is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi2Se3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.91 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Se2- site, Se2- is bonded to six Bi2+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-27902

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; BiSe; Bi-Se

OSTI Identifier:: 1202064

DOI:: https://doi.org/10.17188/1202064

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                    The Materials Project. Materials Data on BiSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202064.

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                    The Materials Project. Materials Data on BiSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1202064

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                    The Materials Project. 2020.  
"Materials Data on BiSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1202064.  https://www.osti.gov/servlets/purl/1202064. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1202064,

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

  author       = {The Materials Project},

  abstractNote = {BiSe is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi2Se3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.91 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Se2- site, Se2- is bonded to six Bi2+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms.},

  doi          = {10.17188/1202064},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202064

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