Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. Zr(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent O(2)Li4Zr2 octahedra and edges with three equivalent O(3)Li2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Zr(1) atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms.
Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 1.89 Å. There is one shorter (2.00 Å) and one longer (2.38 Å) Li(1)-O(2) bond length. Zr(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. The Zr(1)-O(1) bond length is 2.00 Å. The Zr(1)-O(2) bond length is 2.28 Å. The Zr(1)-O(3) bond length is 2.10 Å. There are a spread of Zr(1)-O(4) bond distances ranging from 2.04-2.34 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent O(2)Li4Zr2 octahedra and edges with three equivalent O(3)Li2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Zr(1) atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms.