Materials Data on MgMn2O4 by Materials Project

Abstract

MgMn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.50 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mn–O bond distances ranging from 1.97–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms.