MnO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Mn site, Mn(2) is bonded to one O(10), one O(4), two equivalent O(12), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Mn site, Mn(6) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(6) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(6) and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms.
MnO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Mn(1)-O(3) bond length is 1.88 Å. The Mn(1)-O(9) bond length is 1.91 Å. Both Mn(1)-O(11) bond lengths are 1.90 Å. Both Mn(1)-O(7) bond lengths are 1.88 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(4), two equivalent O(12), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(2)-O(10) bond length is 1.90 Å. The Mn(2)-O(4) bond length is 1.88 Å. Both Mn(2)-O(12) bond lengths are 1.90 Å. Both Mn(2)-O(8) bond lengths are 1.88 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(3)-O(1) bond length is 1.88 Å. The Mn(3)-O(11) bond length is 1.91 Å. Both Mn(3)-O(5) bond lengths are 1.88 Å. Both Mn(3)-O(9) bond lengths are 1.90 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Mn(4)-O(12) bond length is 1.90 Å. The Mn(4)-O(2) bond length is 1.89 Å. Both Mn(4)-O(10) bond lengths are 1.90 Å. Both Mn(4)-O(6) bond lengths are 1.87 Å. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(5)-O(6) bond length is 1.91 Å. The Mn(5)-O(7) bond length is 1.88 Å. Both Mn(5)-O(1) bond lengths are 1.88 Å. Both Mn(5)-O(4) bond lengths are 1.88 Å. In the sixth Mn site, Mn(6) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Mn(6)-O(5) bond length is 1.89 Å. The Mn(6)-O(8) bond length is 1.88 Å. Both Mn(6)-O(2) bond lengths are 1.88 Å. Both Mn(6)-O(3) bond lengths are 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(6) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(6) and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms.