LiMo2P3O13 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two equivalent O(1) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, 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 three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the seventh O site, O(6) is bonded in a single-bond geometry to one Mo(1) atom.
LiMo2P3O13 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Li(1)-O(1) bond lengths are 2.60 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.10 Å. The Mo(1)-O(2) bond length is 2.03 Å. The Mo(1)-O(3) bond length is 2.05 Å. The Mo(1)-O(4) bond length is 2.29 Å. The Mo(1)-O(6) bond length is 1.70 Å. The Mo(1)-O(7) bond length is 2.05 Å. There are two inequivalent P sites. In the first P site, 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 three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-55°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.63 Å. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. Both P(2)-O(2) bond lengths are 1.54 Å. Both P(2)-O(7) bond lengths are 1.56 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the seventh O site, O(6) is bonded in a single-bond geometry to one Mo(1) atom.