NbO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms.
NbO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. The Nb(1)-O(1) bond length is 2.17 Å. The Nb(1)-O(4) bond length is 2.04 Å. There is one shorter (2.03 Å) and one longer (2.08 Å) Nb(1)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.15 Å) Nb(1)-O(3) bond length. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. The Nb(2)-O(2) bond length is 2.07 Å. The Nb(2)-O(3) bond length is 2.19 Å. There is one shorter (1.94 Å) and one longer (2.19 Å) Nb(2)-O(1) bond length. There is one shorter (2.06 Å) and one longer (2.09 Å) Nb(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms.