Materials Data on Mg2Fe3O8 by Materials Project
Mg2Fe3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded to two equivalent Mg and two Fe atoms to form a mixture of distorted edge and corner-sharing OMg2Fe2 tetrahedra.