Materials Data on Mn3(HO3)2 by Materials Project

Abstract

Mn3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ 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 51–60°. There is four shorter (1.93 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn+3.33+ and one H1+ atom.