TaO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Ta sites. In the first Ta site, Ta(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 corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the second Ta site, Ta(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 corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(2) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms.
TaO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Ta sites. In the first Ta site, Ta(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 corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. The Ta(1)-O(1) bond length is 2.09 Å. The Ta(1)-O(4) bond length is 2.17 Å. There is one shorter (1.97 Å) and one longer (2.18 Å) Ta(1)-O(2) bond length. There is one shorter (2.02 Å) and one longer (2.12 Å) Ta(1)-O(3) bond length. In the second Ta site, Ta(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 corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. The Ta(2)-O(2) bond length is 2.15 Å. The Ta(2)-O(3) bond length is 2.02 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Ta(2)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.13 Å) Ta(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(2) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms.