LiMo2P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-46°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(11), one O(13), one O(2), one O(3), one O(4), and one O(6) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-49°. In the third P site, P(3) is bonded to one O(12), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Mo(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom.
LiMo2P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-46°. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(3) bond length is 2.20 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(8) bond length is 1.98 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.05 Å. The Mo(1)-O(10) bond length is 2.10 Å. The Mo(1)-O(12) bond length is 2.03 Å. The Mo(1)-O(5) bond length is 2.07 Å. The Mo(1)-O(8) bond length is 1.72 Å. The Mo(1)-O(9) bond length is 2.02 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(13), one O(2), one O(3), one O(4), and one O(6) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mo(2)-O(11) bond length is 1.69 Å. The Mo(2)-O(13) bond length is 2.03 Å. The Mo(2)-O(2) bond length is 2.06 Å. The Mo(2)-O(3) bond length is 2.31 Å. The Mo(2)-O(4) bond length is 2.06 Å. The Mo(2)-O(6) bond length is 2.03 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-55°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-49°. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(13) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.63 Å. In the third P site, P(3) is bonded to one O(12), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-43°. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(4) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.54 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Mo(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom.