Materials Data on InHg6Sb4Br7 by Materials Project

doi:10.17188/1708626

Title: Materials Data on InHg6Sb4Br7 by Materials Project

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Abstract

Hg6InSb4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb+1.50- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.42–3.61 Å. In1+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.74 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+ and one Sb+1.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.98 Å. In the second Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+, one Sb+1.50-, 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 3.09 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one In1+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1203885

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; InHg6Sb4Br7; Br-Hg-In-Sb

OSTI Identifier:: 1708626

DOI:: https://doi.org/10.17188/1708626

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                    The Materials Project. Materials Data on InHg6Sb4Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708626.

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                    The Materials Project. Materials Data on InHg6Sb4Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708626

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                    The Materials Project. 2020.  
"Materials Data on InHg6Sb4Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708626.  https://www.osti.gov/servlets/purl/1708626. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1708626,

  title        = {Materials Data on InHg6Sb4Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg6InSb4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb+1.50- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.42–3.61 Å. In1+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.74 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+ and one Sb+1.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.98 Å. In the second Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+, one Sb+1.50-, 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 3.09 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one In1+ atom.},

  doi          = {10.17188/1708626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1708626

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