MoOPO4 crystallizes in the orthorhombic Fdd2 space group. Mo(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom.
MoOPO4 crystallizes in the orthorhombic Fdd2 space group. Mo(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The Mo(1)-O(1) bond length is 2.05 Å. The Mo(1)-O(3) bond length is 2.05 Å. The Mo(1)-O(4) bond length is 2.06 Å. The Mo(1)-O(5) bond length is 2.03 Å. There is one shorter (1.79 Å) and one longer (2.07 Å) Mo(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.57 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(1) atom.