MnO2 is Rutile-like structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Mn site, Mn(3) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form edge-sharing MnO6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4) atoms.
MnO2 is Rutile-like structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Both Mn(1)-O(3) bond lengths are 1.90 Å. All Mn(1)-O(2) bond lengths are 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(2)-O(2) bond length is 1.91 Å. The Mn(2)-O(4) bond length is 1.89 Å. Both Mn(2)-O(1) bond lengths are 1.88 Å. Both Mn(2)-O(3) bond lengths are 1.90 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form edge-sharing MnO6 octahedra. Both Mn(3)-O(6) bond lengths are 1.90 Å. All Mn(3)-O(5) bond lengths are 1.90 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(4)-O(1) bond length is 1.89 Å. The Mn(4)-O(5) bond length is 1.91 Å. Both Mn(4)-O(4) bond lengths are 1.88 Å. Both Mn(4)-O(6) bond lengths are 1.90 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4) atoms.