MoOPO4 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(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-36°. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(5), 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 33-44°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), 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 23-49°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom.
MoOPO4 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(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-36°. The Mo(1)-O(2) bond length is 1.75 Å. The Mo(1)-O(3) bond length is 2.03 Å. The Mo(1)-O(6) bond length is 2.03 Å. The Mo(1)-O(7) bond length is 2.22 Å. The Mo(1)-O(8) bond length is 2.02 Å. The Mo(1)-O(9) bond length is 2.03 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-36°. The Mo(2)-O(1) bond length is 2.02 Å. The Mo(2)-O(10) bond length is 2.02 Å. The Mo(2)-O(2) bond length is 2.22 Å. The Mo(2)-O(4) bond length is 2.03 Å. The Mo(2)-O(5) bond length is 2.02 Å. The Mo(2)-O(7) bond length is 1.75 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(5), 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 33-44°. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), 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 23-49°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.55 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom.