Materials Data on Mg2Mn3O8 by Materials Project

Abstract

Mg2Mn3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 1.95–2.12 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.90 Å) and two longer (1.98 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mn4+ atoms.