Y6MoO12 crystallizes in the triclinic P-1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Y(2)O5 trigonal bipyramids,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-32°. In the second Y site, Y(2) is bonded to one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Y(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with four equivalent Y(1)O6 pentagonal pyramids, corners with two equivalent Y(2)O5 trigonal bipyramids, and edges with two equivalent Y(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Y(3), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Y(3) and two equivalent Y(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Y(1), one Y(2), and one Y(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Y(1), one Y(2), and one Y(3) atom.
Y6MoO12 crystallizes in the triclinic P-1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Y(2)O5 trigonal bipyramids,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-32°. The Y(1)-O(5) bond length is 2.24 Å. The Y(1)-O(6) bond length is 2.30 Å. There is one shorter (2.28 Å) and one longer (2.30 Å) Y(1)-O(1) bond length. There is one shorter (2.27 Å) and one longer (2.38 Å) Y(1)-O(2) bond length. In the second Y site, Y(2) is bonded to one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Y(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. The Y(2)-O(3) bond length is 2.26 Å. The Y(2)-O(5) bond length is 2.29 Å. The Y(2)-O(6) bond length is 2.19 Å. There is one shorter (2.14 Å) and one longer (2.47 Å) Y(2)-O(4) bond length. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Y(3)-O(1) bond length is 2.76 Å. The Y(3)-O(2) bond length is 2.62 Å. The Y(3)-O(3) bond length is 2.37 Å. The Y(3)-O(4) bond length is 2.15 Å. The Y(3)-O(5) bond length is 2.18 Å. The Y(3)-O(6) bond length is 2.23 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with four equivalent Y(1)O6 pentagonal pyramids, corners with two equivalent Y(2)O5 trigonal bipyramids, and edges with two equivalent Y(1)O6 pentagonal pyramids. Both Mo(1)-O(1) bond lengths are 1.92 Å. Both Mo(1)-O(2) bond lengths are 1.97 Å. Both Mo(1)-O(3) bond lengths are 1.90 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Y(3), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Y(3) and two equivalent Y(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Y(1), one Y(2), and one Y(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Y(1), one Y(2), and one Y(3) atom.