MoOPO4 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) 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 27°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are four 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(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.
MoOPO4 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) 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 27°. The Mo(1)-O(1) bond length is 2.00 Å. The Mo(1)-O(4) bond length is 1.97 Å. There is one shorter (1.87 Å) and one longer (1.89 Å) Mo(1)-O(2) bond length. Both Mo(1)-O(3) bond lengths are 1.98 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. Both P(1)-O(3) bond lengths are 1.52 Å. There are four 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(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.