Materials Data on LiZrS2 by Materials Project

Abstract

LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent ZrS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with six equivalent LiS6 pentagonal pyramids, and a faceface with one ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.60 Å) and three longer (2.77 Å) Li–S bond lengths. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with nine equivalent LiS6 pentagonal pyramids, edges with six equivalent ZrS6 octahedra, edges with three equivalent LiS6 pentagonal pyramids, and a faceface with one LiS6 pentagonal pyramid. There are three shorter (2.61 Å) and three longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing SLi3Zr3 octahedra.