Materials Data on Zr2CoS4 by Materials Project

Abstract

Zr2CoS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent CoS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.63 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one CoS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.66 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent CoS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Co–S bond distances ranging from 2.17–2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Co2+ atoms to form distorted edge-sharing SZr3Co2 square pyramids.