Y2Zr2O7 crystallizes in the monoclinic C2/m space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent Zr(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O6 pentagonal pyramids, and edges with two equivalent Zr(1)O5 trigonal bipyramids. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent Y(1)O6 pentagonal pyramids,  a cornercorner with one Zr(1)O5 trigonal bipyramid, edges with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O5 trigonal bipyramid. 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 Zr(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form edge-sharing OY2Zr2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Zr(1) atoms.
Y2Zr2O7 crystallizes in the monoclinic C2/m space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent Zr(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O6 pentagonal pyramids, and edges with two equivalent Zr(1)O5 trigonal bipyramids. Both Y(1)-O(2) bond lengths are 2.36 Å. There are two shorter (2.22 Å) and two longer (2.35 Å) Y(1)-O(1) bond lengths. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent Y(1)O6 pentagonal pyramids,  a cornercorner with one Zr(1)O5 trigonal bipyramid, edges with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O5 trigonal bipyramid. The Zr(1)-O(3) bond length is 1.98 Å. Both Zr(1)-O(1) bond lengths are 2.00 Å. There is one shorter (2.08 Å) and one longer (2.34 Å) Zr(1)-O(2) bond length. 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 Zr(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form edge-sharing OY2Zr2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Zr(1) atoms.