YMoO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mo(1)O5 trigonal bipyramids and edges with three equivalent Mo(1)O5 trigonal bipyramids. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MoO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mo(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mo(1) atoms to form distorted OYMo3 trigonal pyramids that share corners with three equivalent O(2)YMo3 tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with three equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(4)Y3Mo tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mo(1) atoms to form OYMo3 tetrahedra that share corners with six equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(3)Y3Mo tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with four equivalent O(1)YMo3 trigonal pyramids,  an edgeedge with one O(2)YMo3 tetrahedra, and edges with three equivalent O(4)Y3Mo tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with two equivalent O(2)YMo3 tetrahedra, corners with four equivalent O(3)Y3Mo tetrahedra, corners with six equivalent O(4)Y3Mo tetrahedra, edges with three equivalent O(3)Y3Mo tetrahedra, and edges with two equivalent O(1)YMo3 trigonal pyramids.
YMoO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. The Y(1)-O(1) bond length is 2.56 Å. All Y(1)-O(3) bond lengths are 2.35 Å. All Y(1)-O(4) bond lengths are 2.33 Å. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mo(1)O5 trigonal bipyramids and edges with three equivalent Mo(1)O5 trigonal bipyramids. The Y(2)-O(2) bond length is 2.43 Å. All Y(2)-O(3) bond lengths are 2.39 Å. All Y(2)-O(4) bond lengths are 2.30 Å. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MoO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mo(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. The Mo(1)-O(2) bond length is 2.14 Å. The Mo(1)-O(3) bond length is 2.12 Å. The Mo(1)-O(4) bond length is 2.14 Å. Both Mo(1)-O(1) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mo(1) atoms to form distorted OYMo3 trigonal pyramids that share corners with three equivalent O(2)YMo3 tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with three equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(4)Y3Mo tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mo(1) atoms to form OYMo3 tetrahedra that share corners with six equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(1)YMo3 trigonal pyramids, and edges with three equivalent O(3)Y3Mo tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, corners with six equivalent O(3)Y3Mo tetrahedra, corners with four equivalent O(1)YMo3 trigonal pyramids,  an edgeedge with one O(2)YMo3 tetrahedra, and edges with three equivalent O(4)Y3Mo tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with two equivalent O(2)YMo3 tetrahedra, corners with four equivalent O(3)Y3Mo tetrahedra, corners with six equivalent O(4)Y3Mo tetrahedra, edges with three equivalent O(3)Y3Mo tetrahedra, and edges with two equivalent O(1)YMo3 trigonal pyramids.