Materials Data on LiZrO2 by Materials Project

Abstract

LiZrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–O bond lengths are 2.18 Å. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.18 Å) and two longer (2.29 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Li bond lengths are 2.18 Å. There are two shorter (2.18 Å) and one longer (2.29 Å) O–Zr bond lengths. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.