Materials Data on CsYbCoS3 by Materials Project

Abstract

CsYbCoS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.04 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with four equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are two shorter (2.79 Å) and four longer (2.81 Å) Yb–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and edges with four equivalent YbS6 octahedra. There are two shorter (2.18 Å) and two longer (2.39 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Co2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Co2+ atoms.