Materials Data on Cs2Hg3Se4 by Materials Project

doi:10.17188/1753552

Title: Materials Data on Cs2Hg3Se4 by Materials Project

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Abstract

Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1106156

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; Cs2Hg3Se4; Cs-Hg-Se

OSTI Identifier:: 1753552

DOI:: https://doi.org/10.17188/1753552

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                    The Materials Project. Materials Data on Cs2Hg3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753552.

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                    The Materials Project. Materials Data on Cs2Hg3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753552

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                    The Materials Project. 2020.  
"Materials Data on Cs2Hg3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753552.  https://www.osti.gov/servlets/purl/1753552. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1753552,

  title        = {Materials Data on Cs2Hg3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.},

  doi          = {10.17188/1753552},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753552

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