Materials Data on Zr3CoSe6 by Materials Project

Abstract

Zr3CoSe6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CoSe6 octahedra and edges with six equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Zr–Se bond lengths are 2.72 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with three equivalent CoSe6 octahedra, edges with six ZrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.72 Å) and three longer (2.73 Å) Zr–Se bond lengths. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve ZrSe6 octahedra and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Co–Se bond lengths are 2.56 Å. Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.33+ and one Co2+ atom.