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DOE OSTI · 1199447

Materials Data on Cu2HgI4 by Materials Project

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Abstract

Cu2HgI4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) Cu–I bond lengths. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.89 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.

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36 MATERIALS SCIENCEcrystal structureCu-Hg-ICu2HgI4

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2020-07-16. Materials Data on Cu2HgI4 by Materials Project. https://doi.org/10.17188/1199447

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