Y2Zr2O7 crystallizes in the cubic Fd-3m space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted OY2Zr2 tetrahedra that share corners with two equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra,  an edgeedge with one O(2)Y4 tetrahedra, and edges with four equivalent O(1)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra, and edges with six equivalent O(1)Y2Zr2 tetrahedra.
Y2Zr2O7 crystallizes in the cubic Fd-3m space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Y(1)-O(2) bond lengths are 2.30 Å. All Y(1)-O(1) bond lengths are 2.53 Å. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Zr(1)-O(1) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted OY2Zr2 tetrahedra that share corners with two equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra,  an edgeedge with one O(2)Y4 tetrahedra, and edges with four equivalent O(1)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra, and edges with six equivalent O(1)Y2Zr2 tetrahedra.