Materials Data on MnO2 by Materials Project

Abstract

MnO2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mn–O bond distances ranging from 1.84–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.