Materials Data on Hg6BiSb4Br7 by Materials Project

doi:10.17188/1274717

Title: Materials Data on Hg6BiSb4Br7 by Materials Project

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Abstract

Hg6Sb4BiBr7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.57 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 2.90 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three equivalent Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.92 Å. In the second Sb2- site, Sb2- is bonded to three equivalent Hg2+, one Sb2-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Br bond length is 3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-30

Other Number(s):: mp-568828

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; Hg6BiSb4Br7; Bi-Br-Hg-Sb

OSTI Identifier:: 1274717

DOI:: https://doi.org/10.17188/1274717

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                    The Materials Project. Materials Data on Hg6BiSb4Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274717.

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                    The Materials Project. Materials Data on Hg6BiSb4Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274717

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                    The Materials Project. 2020.  
"Materials Data on Hg6BiSb4Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274717.  https://www.osti.gov/servlets/purl/1274717. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1274717,

  title        = {Materials Data on Hg6BiSb4Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg6Sb4BiBr7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.57 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 2.90 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three equivalent Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.92 Å. In the second Sb2- site, Sb2- is bonded to three equivalent Hg2+, one Sb2-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Br bond length is 3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb2- atoms.},

  doi          = {10.17188/1274717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274717

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