YScO3 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(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Y site, Y(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Sc(1)O5 trigonal bipyramids and edges with three equivalent Sc(1)O5 trigonal bipyramids. Sc(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form ScO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Sc(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(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(2)Y3Sc tetrahedra, corners with six equivalent O(1)Y3Sc tetrahedra, corners with two equivalent O(4)YSc3 trigonal pyramids, edges with three equivalent O(2)Y3Sc tetrahedra, and edges with two equivalent O(3)YSc3 trigonal pyramids. In the second O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(2)Y3Sc tetrahedra, corners with four equivalent O(3)YSc3 trigonal pyramids, edges with three equivalent O(1)Y3Sc tetrahedra, and  an edgeedge with one O(4)YSc3 trigonal pyramid. In the third O site, O(3) is bonded to one Y(1) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(2)Y3Sc tetrahedra, corners with three equivalent O(3)YSc3 trigonal pyramids, corners with three equivalent O(4)YSc3 trigonal pyramids, and edges with three equivalent O(1)Y3Sc tetrahedra. In the fourth O site, O(4) is bonded to one Y(2) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(3)YSc3 trigonal pyramids, and edges with three equivalent O(2)Y3Sc tetrahedra.
YScO3 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(3), three equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.61 Å. All Y(1)-O(1) bond lengths are 2.29 Å. All Y(1)-O(2) bond lengths are 2.32 Å. In the second Y site, Y(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Sc(1)O5 trigonal bipyramids and edges with three equivalent Sc(1)O5 trigonal bipyramids. The Y(2)-O(4) bond length is 2.46 Å. All Y(2)-O(1) bond lengths are 2.29 Å. All Y(2)-O(2) bond lengths are 2.34 Å. Sc(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form ScO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Sc(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. The Sc(1)-O(1) bond length is 2.05 Å. The Sc(1)-O(2) bond length is 2.04 Å. The Sc(1)-O(4) bond length is 2.08 Å. Both Sc(1)-O(3) bond lengths are 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(2)Y3Sc tetrahedra, corners with six equivalent O(1)Y3Sc tetrahedra, corners with two equivalent O(4)YSc3 trigonal pyramids, edges with three equivalent O(2)Y3Sc tetrahedra, and edges with two equivalent O(3)YSc3 trigonal pyramids. In the second O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(2)Y3Sc tetrahedra, corners with four equivalent O(3)YSc3 trigonal pyramids, edges with three equivalent O(1)Y3Sc tetrahedra, and  an edgeedge with one O(4)YSc3 trigonal pyramid. In the third O site, O(3) is bonded to one Y(1) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(2)Y3Sc tetrahedra, corners with three equivalent O(3)YSc3 trigonal pyramids, corners with three equivalent O(4)YSc3 trigonal pyramids, and edges with three equivalent O(1)Y3Sc tetrahedra. In the fourth O site, O(4) is bonded to one Y(2) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(3)YSc3 trigonal pyramids, and edges with three equivalent O(2)Y3Sc tetrahedra.