Materials Data on Mn2H2SO5 by Materials Project

Abstract

Mn2H2SO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn5+ 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 54–60°. There are a spread of Mn–O bond distances ranging from 2.18–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn5+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn5+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one S2- atom.