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DOE OSTI · 1726723

Materials Data on ZnHgSe2 by Materials Project

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Abstract

HgZnSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.70 Å) Hg–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.56 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Hg tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing SeZnHg3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureHg-Se-ZnZnHgSe2

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2020-05-03. Materials Data on ZnHgSe2 by Materials Project. https://doi.org/10.17188/1726723

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