NbOPO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-23°. There are five 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 linear geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom.
NbOPO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.06 Å. The Nb(1)-O(3) bond length is 1.98 Å. The Nb(1)-O(5) bond length is 2.00 Å. Both Nb(1)-O(4) bond lengths are 1.91 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-23°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.53 Å. There are five 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 linear geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom.