NbON crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), two equivalent N(1), one O(2), and two equivalent O(1) atoms to form distorted NbN3O3 octahedra that share corners with two equivalent Nb(1)N3O3 octahedra, corners with two equivalent Nb(2)N4O2 octahedra,  an edgeedge with one Nb(1)N3O3 octahedra, and edges with three equivalent Nb(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the second Nb site, Nb(2) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form distorted NbN4O2 octahedra that share corners with two equivalent Nb(1)N3O3 octahedra, corners with two equivalent Nb(2)N4O2 octahedra, edges with two equivalent Nb(2)N4O2 octahedra, and edges with three equivalent Nb(1)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Nb(1) and three equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing NNb4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom.
NbON crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), two equivalent N(1), one O(2), and two equivalent O(1) atoms to form distorted NbN3O3 octahedra that share corners with two equivalent Nb(1)N3O3 octahedra, corners with two equivalent Nb(2)N4O2 octahedra,  an edgeedge with one Nb(1)N3O3 octahedra, and edges with three equivalent Nb(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. The Nb(1)-N(2) bond length is 2.17 Å. Both Nb(1)-N(1) bond lengths are 2.05 Å. The Nb(1)-O(2) bond length is 1.96 Å. There is one shorter (1.97 Å) and one longer (2.21 Å) Nb(1)-O(1) bond length. In the second Nb site, Nb(2) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form distorted NbN4O2 octahedra that share corners with two equivalent Nb(1)N3O3 octahedra, corners with two equivalent Nb(2)N4O2 octahedra, edges with two equivalent Nb(2)N4O2 octahedra, and edges with three equivalent Nb(1)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. The Nb(2)-N(1) bond length is 2.00 Å. There are two shorter (2.07 Å) and one longer (2.29 Å) Nb(2)-N(2) bond length. The Nb(2)-O(1) bond length is 2.16 Å. The Nb(2)-O(2) bond length is 1.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Nb(1) and three equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing NNb4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom.