Materials Data on Y(CuS)2 by Materials Project

Abstract

Y(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form distorted YS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Y–S bond lengths are 2.84 Å. Cu is bonded to four equivalent S atoms to form distorted CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are three shorter (2.32 Å) and one longer (2.51 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Y and four equivalent Cu atoms.