Mo3ZnP3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the third Mo site, Mo(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. Zn(1) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(8) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 39°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and  a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 47-52°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mo(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) 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 2-coordinate geometry to one Mo(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(1), one Zn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mo(1), one Zn(1), and one P(3) atom.
Mo3ZnP3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Mo(1)-O(1) bond length is 2.19 Å. The Mo(1)-O(5) bond length is 2.09 Å. The Mo(1)-O(6) bond length is 2.05 Å. The Mo(1)-O(9) bond length is 2.28 Å. Both Mo(1)-O(8) bond lengths are 2.16 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The Mo(2)-O(1) bond length is 2.13 Å. The Mo(2)-O(3) bond length is 2.13 Å. The Mo(2)-O(7) bond length is 2.08 Å. Both Mo(2)-O(2) bond lengths are 2.12 Å. In the third Mo site, Mo(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. Both Mo(3)-O(10) bond lengths are 2.21 Å. Both Mo(3)-O(4) bond lengths are 2.17 Å. Both Mo(3)-O(6) bond lengths are 2.11 Å. Zn(1) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(8) atoms. The Zn(1)-O(9) bond length is 1.99 Å. Both Zn(1)-O(8) bond lengths are 2.13 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 39°. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.55 Å. Both P(1)-O(2) bond lengths are 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and  a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 47-52°. The P(2)-O(10) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.50 Å. Both P(2)-O(8) bond lengths are 1.57 Å. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The P(3)-O(1) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.58 Å. Both P(3)-O(4) bond lengths are 1.54 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mo(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) 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 2-coordinate geometry to one Mo(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(1), one Zn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mo(1), one Zn(1), and one P(3) atom.