Materials Data on ZrHg3(SeBr3)2 by Materials Project

doi:10.17188/1275395

Title: Materials Data on ZrHg3(SeBr3)2 by Materials Project

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Abstract

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-569970

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; ZrHg3(SeBr3)2; Br-Hg-Se-Zr

OSTI Identifier:: 1275395

DOI:: https://doi.org/10.17188/1275395

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                    The Materials Project. Materials Data on ZrHg3(SeBr3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275395.

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                    The Materials Project. Materials Data on ZrHg3(SeBr3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275395

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                    The Materials Project. 2020.  
"Materials Data on ZrHg3(SeBr3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275395.  https://www.osti.gov/servlets/purl/1275395. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1275395,

  title        = {Materials Data on ZrHg3(SeBr3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.},

  doi          = {10.17188/1275395},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1275395

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