Materials Data on Bi3Te2S by Materials Project

doi:10.17188/1738976

Title: Materials Data on Bi3Te2S by Materials Project

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Abstract

Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to sixmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1103410

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; Bi3Te2S; Bi-S-Te

OSTI Identifier:: 1738976

DOI:: https://doi.org/10.17188/1738976

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                    The Materials Project. Materials Data on Bi3Te2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738976.

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                    The Materials Project. Materials Data on Bi3Te2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1738976

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                    The Materials Project. 2020.  
"Materials Data on Bi3Te2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1738976.  https://www.osti.gov/servlets/purl/1738976. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738976,

  title        = {Materials Data on Bi3Te2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi2+ atoms.},

  doi          = {10.17188/1738976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738976

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