Materials Data on Ga2Hg5Se8 by Materials Project

doi:10.17188/1678001

Title: Materials Data on Ga2Hg5Se8 by Materials Project

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Abstract

Hg5Ga2Se8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.77 Å) Hg–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with ten HgSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.51 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three Hg2+ and one Ga3+ atom to form corner-sharing SeGaHg3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1212695

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; Ga2Hg5Se8; Ga-Hg-Se

OSTI Identifier:: 1678001

DOI:: https://doi.org/10.17188/1678001

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                    The Materials Project. Materials Data on Ga2Hg5Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678001.

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                    The Materials Project. Materials Data on Ga2Hg5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678001

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                    The Materials Project. 2020.  
"Materials Data on Ga2Hg5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678001.  https://www.osti.gov/servlets/purl/1678001. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1678001,

  title        = {Materials Data on Ga2Hg5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg5Ga2Se8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.77 Å) Hg–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with ten HgSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.51 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three Hg2+ and one Ga3+ atom to form corner-sharing SeGaHg3 tetrahedra.},

  doi          = {10.17188/1678001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1678001

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