Materials Data on LaCuPbS3 by Materials Project

Abstract

LaPbCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with three equivalent PbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with five equivalent PbS7 pentagonal bipyramids, edges with six equivalent LaS7 pentagonal bipyramids, and edges with three equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.85–3.05 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent LaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent LaS7 pentagonal bipyramids, and edges with four equivalent PbS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with three equivalent LaS7 pentagonal bipyramids, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent LaS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.95–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one La3+, one Cu1+, and four equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent La3+, two equivalent Cu1+, and one Pb2+ atom.