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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

Cu2HgI4 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Cu2HgI4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. Hg2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Hg–I bond lengths are 2.92 Å. I1- is bonded in a 3-coordinate geometry to two Cu1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

Cu2HgI4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Cu–I bond lengths are 2.63 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. All Hg–I bond lengths are 2.88 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗