Materials Data on CrCu3HgSe4 by Materials Project

doi:10.17188/1686050

Title: Materials Data on CrCu3HgSe4 by Materials Project

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Abstract

CrCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.38 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 CrSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Se2- is bonded to one Cr3+, three equivalent Cu1+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCrCu3Hg trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1181716

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; CrCu3HgSe4; Cr-Cu-Hg-Se

OSTI Identifier:: 1686050

DOI:: https://doi.org/10.17188/1686050

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                    The Materials Project. Materials Data on CrCu3HgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686050.

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                    The Materials Project. Materials Data on CrCu3HgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686050

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                    The Materials Project. 2020.  
"Materials Data on CrCu3HgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686050.  https://www.osti.gov/servlets/purl/1686050. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1686050,

  title        = {Materials Data on CrCu3HgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.38 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 CrSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Se2- is bonded to one Cr3+, three equivalent Cu1+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCrCu3Hg trigonal bipyramids.},

  doi          = {10.17188/1686050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686050

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