Materials Data on MgMn2O4 by Materials Project

Abstract

MgMn2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mg–O bond lengths are 2.12 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mn–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OMg2Mn3 square pyramids.