YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Yb(1)O6 octahedra. Al(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Yb(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OYb3Al trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms.
YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Yb(1)O6 octahedra. All Yb(1)-O(1) bond lengths are 2.30 Å. Al(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Al(1)-O(1) bond lengths are 1.79 Å. All Al(1)-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 Yb(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OYb3Al trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms.