Li2MoP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to two equivalent O(10) and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Mo(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom.
Li2MoP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(1) atoms. The Li(1)-O(4) bond length is 1.87 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to two equivalent O(10) and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Both Li(2)-O(10) bond lengths are 1.97 Å. Both Li(2)-O(6) bond lengths are 2.02 Å. Mo(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mo(1)-O(12) bond length is 2.09 Å. The Mo(1)-O(13) bond length is 2.03 Å. The Mo(1)-O(3) bond length is 2.04 Å. The Mo(1)-O(5) bond length is 2.04 Å. The Mo(1)-O(8) bond length is 2.02 Å. The Mo(1)-O(9) bond length is 2.11 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-39°. The P(1)-O(2) bond length is 1.65 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.49 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The P(2)-O(11) bond length is 1.61 Å. The P(2)-O(12) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.49 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-42°. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.64 Å. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. The P(4)-O(1) bond length is 1.50 Å. The P(4)-O(11) bond length is 1.60 Å. The P(4)-O(7) bond length is 1.59 Å. The P(4)-O(9) bond length is 1.52 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom.