Materials Data on NdEuCuS3 by Materials Project

Abstract

EuNdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent NdS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with six equivalent NdS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.97–3.08 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, edges with six equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.85–2.98 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid, corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent NdS7 pentagonal bipyramids. There are three shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Nd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Nd3+, and one Cu1+ atom to form distorted edge-sharing SNd2Eu3Cu octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, two equivalent Nd3+, and two equivalent Cu1+ atoms.