Materials Data on MgFe2O5 by Materials Project

Abstract

MgFe2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Fe atoms to form corner-sharing OMg2Fe2 tetrahedra. In the second O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom.