Materials Data on GdCuS2 by Materials Project

Abstract

CuGdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with four equivalent GdS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent GdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.79–3.02 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GdS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent GdS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.