Materials Data on ScCu3HgSe4 by Materials Project

doi:10.17188/1710975

Title: Materials Data on ScCu3HgSe4 by Materials Project

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Abstract

ScCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent Se2- atoms to form ScSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sc–Se bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ScSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent ScSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Sc3+, three equivalent Cu1+, and one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1179516

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; ScCu3HgSe4; Cu-Hg-Sc-Se

OSTI Identifier:: 1710975

DOI:: https://doi.org/10.17188/1710975

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                    The Materials Project. Materials Data on ScCu3HgSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710975.

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                    The Materials Project. Materials Data on ScCu3HgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710975

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                    The Materials Project. 2019.  
"Materials Data on ScCu3HgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710975.  https://www.osti.gov/servlets/purl/1710975. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1710975,

  title        = {Materials Data on ScCu3HgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent Se2- atoms to form ScSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sc–Se bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ScSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent ScSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Sc3+, three equivalent Cu1+, and one Hg2+ atom.},

  doi          = {10.17188/1710975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1710975

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