Materials Data on Li4Zr3O8 by Materials Project

Abstract

Li4Zr3O8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 LiO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.16–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.10 Å) and four longer (2.24 Å) Li–O bond lengths. In the third Li1+ site, 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 six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.16 Å) and two longer (2.34 Å) Li–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ 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 two equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Zr4+ atoms to form OLi3Zr2 square pyramids that share corners with nine OLi3Zr2 square pyramids, edges with four equivalent OLi3Zr3 octahedra, and edges with four OLi3Zr2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Zr4+ atoms to form OLi3Zr2 square pyramids that share corners with four equivalent OLi3Zr3 octahedra, corners with five OLi3Zr2 square pyramids, edges with two equivalent OLi3Zr3 octahedra, and edges with six OLi3Zr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to three Li1+ and three Zr4+ atoms to form OLi3Zr3 octahedra that share corners with two equivalent OLi3Zr3 octahedra, corners with four equivalent OLi3Zr2 square pyramids, edges with two equivalent OLi3Zr3 octahedra, and edges with ten OLi3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 0°.