Materials Data on LuCuPbS3 by Materials Project

Abstract

LuCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent LuS6 octahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.