Materials Data on Li2Zr2O5 by Materials Project

Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Zr–O bond distances ranging from 2.00–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent OLi4Zr2 octahedra and edges with three equivalent OLi2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Zr4+ atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.