Materials Data on Lu(CuS)3 by Materials Project

Abstract

Lu(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Lu–S bond lengths are 2.69 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Lu3+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SLu2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.