Materials Data on Mn3O4 by Materials Project

Mn3O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Mn–O bond length. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. 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.