Materials Data on Mn2HO4 by Materials Project

Abstract

Mn2O4H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.27 Å) Mn–O bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.50+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms.