Materials Data on CoCu3HgSe4 by Materials Project

Abstract

CoCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.29 Å. Cu+1.33+ 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 CoSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.78 Å. Se2- is bonded to one Co2+, three equivalent Cu+1.33+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCoCu3Hg trigonal bipyramids.