Materials Data on Er(CuS)3 by Materials Project

Abstract

ErCu3S3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. In the second Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded in a 6-coordinate geometry to two Er3+ and four equivalent Cu1+ atoms.