Lu2MoO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(6) atoms. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Lu(3) and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Lu(3) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Lu(1) and one Mo(1) atom. In the fourth O site, O(6) is bonded to two equivalent Lu(2) and two equivalent Lu(3) atoms to form OLu4 tetrahedra that share corners with two equivalent O(6)Lu4 tetrahedra, corners with four equivalent O(1)Lu3Mo tetrahedra,  an edgeedge with one O(1)Lu3Mo tetrahedra, and edges with three equivalent O(6)Lu4 tetrahedra. In the fifth O site, O(1) is bonded to one Lu(1), one Lu(2), one Lu(3), and one Mo(1) atom to form OLu3Mo tetrahedra that share corners with two equivalent O(1)Lu3Mo tetrahedra, corners with four equivalent O(6)Lu4 tetrahedra, and  an edgeedge with one O(6)Lu4 tetrahedra. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Lu(1), one Lu(2), one Lu(3), and one Mo(1) atom.
Lu2MoO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Both Lu(1)-O(1) bond lengths are 2.15 Å. Both Lu(1)-O(2) bond lengths are 2.31 Å. There are two shorter (2.33 Å) and two longer (2.45 Å) Lu(1)-O(5) bond lengths. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(6) atoms. Both Lu(2)-O(1) bond lengths are 2.22 Å. Both Lu(2)-O(2) bond lengths are 2.76 Å. There are two shorter (2.14 Å) and two longer (2.31 Å) Lu(2)-O(6) bond lengths. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. The Lu(3)-O(1) bond length is 2.19 Å. The Lu(3)-O(2) bond length is 2.55 Å. There is one shorter (2.37 Å) and one longer (2.47 Å) Lu(3)-O(3) bond length. There is one shorter (2.36 Å) and one longer (2.38 Å) Lu(3)-O(4) bond length. There is one shorter (2.11 Å) and one longer (2.19 Å) Lu(3)-O(6) bond length. Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Mo(1)-O(1) bond length is 2.23 Å. The Mo(1)-O(2) bond length is 1.80 Å. The Mo(1)-O(3) bond length is 1.79 Å. The Mo(1)-O(4) bond length is 1.82 Å. The Mo(1)-O(5) bond length is 1.78 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Lu(3) and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Lu(3) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Lu(1) and one Mo(1) atom. In the fourth O site, O(6) is bonded to two equivalent Lu(2) and two equivalent Lu(3) atoms to form OLu4 tetrahedra that share corners with two equivalent O(6)Lu4 tetrahedra, corners with four equivalent O(1)Lu3Mo tetrahedra,  an edgeedge with one O(1)Lu3Mo tetrahedra, and edges with three equivalent O(6)Lu4 tetrahedra. In the fifth O site, O(1) is bonded to one Lu(1), one Lu(2), one Lu(3), and one Mo(1) atom to form OLu3Mo tetrahedra that share corners with two equivalent O(1)Lu3Mo tetrahedra, corners with four equivalent O(6)Lu4 tetrahedra, and  an edgeedge with one O(6)Lu4 tetrahedra. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Lu(1), one Lu(2), one Lu(3), and one Mo(1) atom.