Materials Data on Bi3Se4Br by Materials Project

doi:10.17188/1204301

Title: Materials Data on Bi3Se4Br by Materials Project

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Abstract

Bi3Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four equivalent Br1- atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Bi–Se bond lengths. There are two shorter (3.31 Å) and two longer (3.64 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29857

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; Bi3Se4Br; Bi-Br-Se

OSTI Identifier:: 1204301

DOI:: https://doi.org/10.17188/1204301

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                    The Materials Project. Materials Data on Bi3Se4Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204301.

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                    The Materials Project. Materials Data on Bi3Se4Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1204301

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                    The Materials Project. 2020.  
"Materials Data on Bi3Se4Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1204301.  https://www.osti.gov/servlets/purl/1204301. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204301,

  title        = {Materials Data on Bi3Se4Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four equivalent Br1- atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Bi–Se bond lengths. There are two shorter (3.31 Å) and two longer (3.64 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. Br1- is bonded in a 2-coordinate geometry to six Bi3+ atoms.},

  doi          = {10.17188/1204301},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204301

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