Li3ZrO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. Zr(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Zr(1) atom to form a mixture of edge and corner-sharing OLi4Zr trigonal bipyramids.
Li3ZrO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(1)-O(1) bond length is 2.41 Å. There are two shorter (1.95 Å) and one longer (1.96 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. Both Li(2)-O(1) bond lengths are 1.98 Å. Both Li(2)-O(2) bond lengths are 2.03 Å. Zr(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zr(1)-O(1) bond lengths are 2.17 Å. Both Zr(1)-O(2) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Zr(1) atom to form a mixture of edge and corner-sharing OLi4Zr trigonal bipyramids.