Materials Data on LiZr2O4 by Materials Project

LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zr–O bond distances ranging from 2.18–2.23 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Zr+3.50+ atoms to form distorted corner-sharing OLiZr3 tetrahedra.