Mo2(PO4)3 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(4), one O(5), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent 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(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(7), and one O(9) 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 17-41°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(2), 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 26-46°. In the third P site, P(3) is bonded to one O(11), one O(4), one O(5), and one O(6) 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 25-40°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a 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 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) 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(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom.
Mo2(PO4)3 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(4), one O(5), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent 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 2.09 Å. The Mo(1)-O(4) bond length is 2.03 Å. The Mo(1)-O(5) bond length is 2.02 Å. The Mo(1)-O(7) bond length is 2.01 Å. The Mo(1)-O(8) bond length is 2.03 Å. The Mo(1)-O(9) bond length is 2.08 Å. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mo(2)-O(10) bond length is 1.96 Å. The Mo(2)-O(11) bond length is 1.99 Å. The Mo(2)-O(12) bond length is 1.96 Å. The Mo(2)-O(2) bond length is 2.01 Å. The Mo(2)-O(3) bond length is 1.99 Å. The Mo(2)-O(6) bond length is 2.00 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(7), and one O(9) 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 17-41°. The P(1)-O(12) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(2), 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 26-46°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(4), one O(5), and one O(6) 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 25-40°. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(4) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a 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 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) 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(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(1) and one P(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom.