Materials Data on CrCu3HgSe4 by Materials Project

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.