Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with four equivalent Y(1)O6 pentagonal pyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and edges with four equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 31-43°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Al(1) atom to form a mixture of corner and edge-sharing OY3Al trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Y(1) and one Al(2) atom.
Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with four equivalent Y(1)O6 pentagonal pyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and edges with four equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 31-43°. There are a spread of Y(1)-O(1) bond distances ranging from 2.24-2.35 Å. There are a spread of Y(1)-O(2) bond distances ranging from 2.27-2.29 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. All Al(1)-O(1) bond lengths are 2.00 Å. In the second Al site, Al(2) is bonded to six equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. All Al(2)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Al(1) atom to form a mixture of corner and edge-sharing OY3Al trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Y(1) and one Al(2) atom.