VO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second V site, V(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms.
VO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. The V(1)-O(3) bond length is 1.85 Å. Both V(1)-O(1) bond lengths are 1.97 Å. There are two shorter (1.87 Å) and one longer (2.07 Å) V(1)-O(4) bond length. In the second V site, V(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. The V(2)-O(1) bond length is 1.87 Å. Both V(2)-O(3) bond lengths are 1.96 Å. There are two shorter (1.88 Å) and one longer (2.04 Å) V(2)-O(2) 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 V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms.