Materials Data on Mn5O8 by Materials Project

Abstract

Mn5O8 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.34 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+3.20+ atoms. In the third O2- site, O2- is bonded to four Mn+3.20+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra.