Materials Data on Lu(CuS)2 by Materials Project

Abstract

Lu(CuS)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded to six equivalent S atoms to form distorted LuS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Lu–S bond lengths are 2.77 Å. Cu is bonded to four equivalent S atoms to form distorted CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.34 Å) and one longer (2.44 Å) Cu–S bond lengths. S is bonded to three equivalent Lu and four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing SLu3Cu4 pentagonal bipyramids.