Materials Data on Bi(TeBr2)2 by Materials Project

doi:10.17188/1203262

Title: Materials Data on Bi(TeBr2)2 by Materials Project

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Abstract

BiTeBr4Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one BiTeBr4 sheet oriented in the (0, 0, 1) direction. In the BiTeBr4 sheet, Bi2+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.71–3.14 Å. Te1+ is bonded in a distorted bent 120 degrees geometry to two Br1- atoms. There are one shorter (3.23 Å) and one longer (3.42 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Bi2+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi2+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi2+ and one Te1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-29127

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; Bi(TeBr2)2; Bi-Br-Te

OSTI Identifier:: 1203262

DOI:: https://doi.org/10.17188/1203262

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                    The Materials Project. Materials Data on Bi(TeBr2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203262.

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                    The Materials Project. Materials Data on Bi(TeBr2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203262

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                    The Materials Project. 2020.  
"Materials Data on Bi(TeBr2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203262.  https://www.osti.gov/servlets/purl/1203262. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1203262,

  title        = {Materials Data on Bi(TeBr2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiTeBr4Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one BiTeBr4 sheet oriented in the (0, 0, 1) direction. In the BiTeBr4 sheet, Bi2+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.71–3.14 Å. Te1+ is bonded in a distorted bent 120 degrees geometry to two Br1- atoms. There are one shorter (3.23 Å) and one longer (3.42 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Bi2+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi2+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi2+ and one Te1+ atom.},

  doi          = {10.17188/1203262},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203262

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