Tb2MoO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(5) atoms. In the third Tb site, Tb(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mo(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tb(2) and one Mo(1) atom. In the fourth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb(1) and one Mo(1) atom. In the fifth O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Tb(3) atoms to form OTb4 tetrahedra that share corners with two equivalent O(1)Tb4 tetrahedra, corners with four equivalent O(2)Tb3Mo tetrahedra,  an edgeedge with one O(2)Tb3Mo tetrahedra, and edges with three equivalent O(1)Tb4 tetrahedra. In the sixth O site, O(2) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Mo(1) atom to form OTb3Mo tetrahedra that share corners with two equivalent O(2)Tb3Mo tetrahedra, corners with four equivalent O(1)Tb4 tetrahedra, and  an edgeedge with one O(1)Tb4 tetrahedra.
Tb2MoO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. The Tb(1)-O(2) bond length is 2.27 Å. The Tb(1)-O(3) bond length is 2.65 Å. There is one shorter (2.18 Å) and one longer (2.26 Å) Tb(1)-O(1) bond length. There is one shorter (2.45 Å) and one longer (2.57 Å) Tb(1)-O(4) bond length. There is one shorter (2.41 Å) and one longer (2.45 Å) Tb(1)-O(6) bond length. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(5) atoms. Both Tb(2)-O(2) bond lengths are 2.22 Å. Both Tb(2)-O(3) bond lengths are 2.43 Å. There are two shorter (2.39 Å) and two longer (2.50 Å) Tb(2)-O(5) bond lengths. In the third Tb site, Tb(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Tb(3)-O(2) bond lengths are 2.30 Å. Both Tb(3)-O(3) bond lengths are 2.77 Å. There are two shorter (2.23 Å) and two longer (2.38 Å) Tb(3)-O(1) bond lengths. Mo(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mo(1)-O(2) bond length is 2.22 Å. The Mo(1)-O(3) bond length is 1.81 Å. The Mo(1)-O(4) bond length is 1.79 Å. The Mo(1)-O(5) bond length is 1.78 Å. The Mo(1)-O(6) bond length is 1.82 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tb(2) and one Mo(1) atom. In the fourth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb(1) and one Mo(1) atom. In the fifth O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Tb(3) atoms to form OTb4 tetrahedra that share corners with two equivalent O(1)Tb4 tetrahedra, corners with four equivalent O(2)Tb3Mo tetrahedra,  an edgeedge with one O(2)Tb3Mo tetrahedra, and edges with three equivalent O(1)Tb4 tetrahedra. In the sixth O site, O(2) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Mo(1) atom to form OTb3Mo tetrahedra that share corners with two equivalent O(2)Tb3Mo tetrahedra, corners with four equivalent O(1)Tb4 tetrahedra, and  an edgeedge with one O(1)Tb4 tetrahedra.