La2Zr2O7 crystallizes in the cubic Fd-3m space group. La(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)La2Zr2 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)La2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)La2Zr2 tetrahedra, and edges with six equivalent O(1)La2Zr2 tetrahedra.
La2Zr2O7 crystallizes in the cubic Fd-3m space group. La(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. All La(1)-O(1) bond lengths are 2.38 Å. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Zr(1)-O(2) bond lengths are 2.33 Å. All Zr(1)-O(1) bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)La2Zr2 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)La2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)La2Zr2 tetrahedra, and edges with six equivalent O(1)La2Zr2 tetrahedra.