Materials Data on MnO2 by Materials Project

Abstract

MnO2 is zeta iron carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 50–56°. There is two shorter (1.93 Å) and four 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 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third 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 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth 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 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth 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 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth 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 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 3-coordinate geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 3-coordinate geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms.