Materials Data on Mn3O4 by Materials Project

Abstract

Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are three shorter (2.07 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.33 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.