NbOPO4 crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nb(1) atoms.
NbOPO4 crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. There is one shorter (1.78 Å) and one longer (2.43 Å) Nb(1)-O(2) bond length. All Nb(1)-O(1) bond lengths are 2.02 Å. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. All P(1)-O(1) bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nb(1) atoms.