LiAl(MoO4)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share corners with two equivalent Mo(2)O4 tetrahedra and  an edgeedge with one Al(1)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(7) atoms. In the second Mo site, Mo(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 15-44°. Al(1) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form AlO6 octahedra that share corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(2) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Al(1) atom.
LiAl(MoO4)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share corners with two equivalent Mo(2)O4 tetrahedra and  an edgeedge with one Al(1)O6 octahedra. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.08 Å. The Li(1)-O(6) bond length is 2.11 Å. The Li(1)-O(7) bond length is 2.25 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(7) atoms. The Mo(1)-O(2) bond length is 1.91 Å. The Mo(1)-O(3) bond length is 1.74 Å. The Mo(1)-O(4) bond length is 1.74 Å. There is one shorter (1.91 Å) and one longer (2.46 Å) Mo(1)-O(7) bond length. In the second Mo site, Mo(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 15-44°. The Mo(2)-O(1) bond length is 1.82 Å. The Mo(2)-O(5) bond length is 1.80 Å. The Mo(2)-O(6) bond length is 1.77 Å. The Mo(2)-O(8) bond length is 1.81 Å. Al(1) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form AlO6 octahedra that share corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The Al(1)-O(1) bond length is 1.95 Å. The Al(1)-O(5) bond length is 1.89 Å. The Al(1)-O(7) bond length is 1.89 Å. The Al(1)-O(8) bond length is 1.92 Å. There is one shorter (1.88 Å) and one longer (1.95 Å) Al(1)-O(2) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(2) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Al(1) atom.