Materials Data on Li(ZrS2)2 by Materials Project

Abstract

LiZr2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Li–S bond lengths are 2.64 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.58 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share edges with four equivalent LiS6 octahedra and edges with six ZrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Zr+3.50+ atoms to form a mixture of edge and corner-sharing SLi2Zr3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms.