Tb2Zr2O7 crystallizes in the tetragonal P4_2/ncm space group. Tb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing ZrO6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form distorted OTb2Zr2 trigonal pyramids that share corners with two equivalent O(3)Tb4 tetrahedra, corners with four equivalent O(2)Tb2Zr2 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids,  an edgeedge with one O(3)Tb4 tetrahedra, edges with two equivalent O(2)Tb2Zr2 tetrahedra, and edges with two equivalent O(1)Tb2Zr2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form OTb2Zr2 tetrahedra that share corners with four equivalent O(3)Tb4 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids, edges with two equivalent O(2)Tb2Zr2 tetrahedra, and edges with four equivalent O(1)Tb2Zr2 trigonal pyramids. In the third O site, O(3) is bonded to four equivalent Tb(1) atoms to form OTb4 tetrahedra that share corners with eight equivalent O(2)Tb2Zr2 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids, edges with two equivalent O(3)Tb4 tetrahedra, and edges with four equivalent O(1)Tb2Zr2 trigonal pyramids.
Tb2Zr2O7 crystallizes in the tetragonal P4_2/ncm space group. Tb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Tb(1)-O(2) bond lengths are 2.36 Å. Both Tb(1)-O(3) bond lengths are 2.31 Å. There are two shorter (2.43 Å) and two longer (2.69 Å) Tb(1)-O(1) bond lengths. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing ZrO6 pentagonal pyramids. There is one shorter (2.07 Å) and one longer (2.10 Å) Zr(1)-O(2) bond length. There are two shorter (2.13 Å) and two longer (2.14 Å) Zr(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form distorted OTb2Zr2 trigonal pyramids that share corners with two equivalent O(3)Tb4 tetrahedra, corners with four equivalent O(2)Tb2Zr2 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids,  an edgeedge with one O(3)Tb4 tetrahedra, edges with two equivalent O(2)Tb2Zr2 tetrahedra, and edges with two equivalent O(1)Tb2Zr2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form OTb2Zr2 tetrahedra that share corners with four equivalent O(3)Tb4 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids, edges with two equivalent O(2)Tb2Zr2 tetrahedra, and edges with four equivalent O(1)Tb2Zr2 trigonal pyramids. In the third O site, O(3) is bonded to four equivalent Tb(1) atoms to form OTb4 tetrahedra that share corners with eight equivalent O(2)Tb2Zr2 tetrahedra, corners with eight equivalent O(1)Tb2Zr2 trigonal pyramids, edges with two equivalent O(3)Tb4 tetrahedra, and edges with four equivalent O(1)Tb2Zr2 trigonal pyramids.