Materials Data on BiS2 by Materials Project

doi:10.17188/1313542

Title: Materials Data on BiS2 by Materials Project

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Abstract

BiS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.36 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-971673

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; BiS2; Bi-S

OSTI Identifier:: 1313542

DOI:: https://doi.org/10.17188/1313542

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                    The Materials Project. Materials Data on BiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313542.

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                    The Materials Project. Materials Data on BiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313542

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                    The Materials Project. 2020.  
"Materials Data on BiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313542.  https://www.osti.gov/servlets/purl/1313542. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1313542,

  title        = {Materials Data on BiS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.36 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.},

  doi          = {10.17188/1313542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313542

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