Mo2P3O11 crystallizes in the monoclinic C2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent 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 47-53°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third P site, P(3) is bonded to two equivalent O(1) and two equivalent O(7) atoms 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 24-37°. In the fourth P site, P(4) is bonded to two equivalent O(6) and two equivalent O(9) atoms 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 18-38°. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the third O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(1) atom. In the fourth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(2) atom. In the tenth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the eleventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the twelfth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom.
Mo2P3O11 crystallizes in the monoclinic C2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(2)O6 octahedra. The Mo(1)-O(1) bond length is 1.96 Å. The Mo(1)-O(2) bond length is 2.18 Å. The Mo(1)-O(4) bond length is 2.08 Å. The Mo(1)-O(5) bond length is 2.23 Å. The Mo(1)-O(6) bond length is 1.97 Å. The Mo(1)-O(8) bond length is 2.08 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. The Mo(2)-O(11) bond length is 2.16 Å. The Mo(2)-O(2) bond length is 2.24 Å. The Mo(2)-O(3) bond length is 2.12 Å. The Mo(2)-O(5) bond length is 2.27 Å. The Mo(2)-O(7) bond length is 2.08 Å. The Mo(2)-O(9) bond length is 2.07 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent 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 47-53°. The P(1)-O(11) bond length is 1.50 Å. The P(1)-O(12) bond length is 1.61 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. The P(2)-O(10) bond length is 1.62 Å. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to two equivalent O(1) and two equivalent O(7) atoms 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 24-37°. Both P(3)-O(1) bond lengths are 1.57 Å. Both P(3)-O(7) bond lengths are 1.51 Å. In the fourth P site, P(4) is bonded to two equivalent O(6) and two equivalent O(9) atoms 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 18-38°. Both P(4)-O(6) bond lengths are 1.56 Å. Both P(4)-O(9) bond lengths are 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the third O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(1) atom. In the fourth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(2) atom. In the tenth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(4) atom. In the eleventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the twelfth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom.