LiAlPO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(1) atom.
LiAlPO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.58 Å. The Li(1)-O(5) bond length is 2.11 Å. There is one shorter (2.16 Å) and one longer (2.24 Å) Li(1)-O(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. Both Al(1)-O(1) bond lengths are 1.97 Å. Both Al(1)-O(2) bond lengths are 1.85 Å. Both Al(1)-O(3) bond lengths are 1.87 Å. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. Both Al(2)-O(2) bond lengths are 1.85 Å. Both Al(2)-O(4) bond lengths are 1.94 Å. Both Al(2)-O(5) bond lengths are 1.90 Å. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.57 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(1) atom.