Materials Data on Sc(CuS)3 by Materials Project

Abstract

Sc(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ScS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.63 Å) Sc–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sc3+ and four equivalent Cu1+ atoms.