Materials Data on MnO2 by Materials Project

Abstract

MnO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.95 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms.