Materials Data on Yb(CuS)3 by Materials Project

Abstract

Yb(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Yb–S bond lengths are 2.76 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.