Materials Data on Zr5S8 by Materials Project

Abstract

Zr5S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.54 Å) and three longer (2.74 Å) Zr–S bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zr–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.20+ atoms. In the second S2- site, S2- is bonded to four Zr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SZr4 tetrahedra.