LiMo(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-61°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.
LiMo(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.20 Å. Both Li(1)-O(4) bond lengths are 2.20 Å. Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Mo(1)-O(2) bond lengths are 2.15 Å. Both Mo(1)-O(4) bond lengths are 2.13 Å. Both Mo(1)-O(5) bond lengths are 2.09 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-61°. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.49 Å. The P(1)-O(6) bond length is 1.60 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. The P(2)-O(1) bond length is 1.47 Å. The P(2)-O(3) bond length is 1.62 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.62 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.