Materials Data on Mn8O17 by Materials Project

Abstract

Mn8O17 is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.93 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the ninth O2- site, O2- is bonded in a body-centered cubic geometry to eight O2- atoms.