Materials Data on CeCuS2 by Materials Project

Abstract

CeCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with four equivalent CeS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.84–3.06 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent CeS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom.