Materials Data on LuCuS2 by Materials Project

Abstract

LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three equivalent LuS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–67°. There are a spread of Cu–S bond distances ranging from 2.28–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.