Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Hf(1) atom. In the second O site, O(2) is bonded to three equivalent Y(1) and one Hf(1) atom to form OY3Hf tetrahedra that share  a cornercorner with one O(3)Y2Hf2 tetrahedra, corners with three equivalent O(2)Y3Hf tetrahedra, edges with two equivalent O(3)Y2Hf2 tetrahedra, and edges with two equivalent O(2)Y3Hf tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted OY2Hf2 tetrahedra that share corners with two equivalent O(3)Y2Hf2 tetrahedra, corners with two equivalent O(2)Y3Hf tetrahedra, and edges with four equivalent O(2)Y3Hf tetrahedra.
Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.44 Å. There is one shorter (2.18 Å) and one longer (2.25 Å) Y(1)-O(1) bond length. There are two shorter (2.20 Å) and one longer (2.38 Å) Y(1)-O(2) bond length. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. Both Hf(1)-O(1) bond lengths are 2.01 Å. Both Hf(1)-O(2) bond lengths are 2.16 Å. Both Hf(1)-O(3) bond lengths are 2.14 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Hf(1) atom. In the second O site, O(2) is bonded to three equivalent Y(1) and one Hf(1) atom to form OY3Hf tetrahedra that share  a cornercorner with one O(3)Y2Hf2 tetrahedra, corners with three equivalent O(2)Y3Hf tetrahedra, edges with two equivalent O(3)Y2Hf2 tetrahedra, and edges with two equivalent O(2)Y3Hf tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted OY2Hf2 tetrahedra that share corners with two equivalent O(3)Y2Hf2 tetrahedra, corners with two equivalent O(2)Y3Hf tetrahedra, and edges with four equivalent O(2)Y3Hf tetrahedra.