Mo2P3O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(13), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  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(10), one O(13), one O(4), and one O(5) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-51°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-46°. There are thirteen inequivalent O sites. In the first O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one Mo(1) atom. In the eleventh O site, O(10) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the thirteenth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom.
Mo2P3O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.25 Å. The Mo(1)-O(11) bond length is 2.06 Å. The Mo(1)-O(12) bond length is 2.07 Å. The Mo(1)-O(2) bond length is 2.07 Å. The Mo(1)-O(4) bond length is 2.07 Å. The Mo(1)-O(9) bond length is 1.69 Å. In the second Mo site, Mo(2) is bonded to one O(13), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  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(13) bond length is 2.23 Å. The Mo(2)-O(3) bond length is 1.95 Å. The Mo(2)-O(5) bond length is 2.00 Å. The Mo(2)-O(6) bond length is 1.69 Å. The Mo(2)-O(7) bond length is 1.98 Å. The Mo(2)-O(8) bond length is 1.97 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(4), and one O(5) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-51°. The P(1)-O(10) bond length is 1.62 Å. The P(1)-O(13) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-46°. The P(3)-O(1) bond length is 1.49 Å. The P(3)-O(10) bond length is 1.62 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.57 Å. There are thirteen inequivalent O sites. In the first O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one Mo(1) atom. In the eleventh O site, O(10) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the thirteenth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom.