Materials Data on MnO2 by Materials Project

Abstract

MnO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the fourth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is three shorter (1.91 Å) and one longer (2.02 Å) Mn–O bond length. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the twelfth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.95 Å) and one longer (2.03 Å) Mn–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.