Materials Data on MnO2 by Materials Project

Abstract

MnO2 is Rutile-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, 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 51–52°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, 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 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms.