AlPO6 crystallizes in the monoclinic P2_1/c space group. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted AlO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Al(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Al(1) atom.
AlPO6 crystallizes in the monoclinic P2_1/c space group. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted AlO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.88 Å. The Al(1)-O(2) bond length is 1.82 Å. The Al(1)-O(3) bond length is 1.79 Å. The Al(1)-O(4) bond length is 1.91 Å. The Al(1)-O(5) bond length is 1.97 Å. The Al(1)-O(6) bond length is 1.90 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Al(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Al(1) atom.