Materials Data on Hf3CoS6 by Materials Project

Abstract

Hf3CoS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf–S bond lengths are 2.56 Å. In the second Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with six HfS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.54 Å) and three longer (2.57 Å) Hf–S bond lengths. Co is bonded to six equivalent S atoms to form CoS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Co–S bond lengths are 2.43 Å. S is bonded in a rectangular see-saw-like geometry to three Hf and one Co atom.