VO2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom.
VO2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. Both V(1)-O(1) bond lengths are 2.11 Å. Both V(1)-O(3) bond lengths are 2.03 Å. Both V(1)-O(4) bond lengths are 2.05 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. Both V(2)-O(1) bond lengths are 2.10 Å. Both V(2)-O(2) bond lengths are 2.03 Å. Both V(2)-O(4) bond lengths are 2.07 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. The V(3)-O(1) bond length is 1.79 Å. The V(3)-O(2) bond length is 1.70 Å. The V(3)-O(3) bond length is 1.70 Å. The V(3)-O(4) bond length is 1.84 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom.