Materials Data on Mg2Fe2O5 by Materials Project

Abstract

Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg4Fe2 octahedra that share corners with twelve OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with six OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg2Fe2 tetrahedra that share corners with four equivalent OMg4Fe2 octahedra, corners with eight OMg2Fe2 tetrahedra, an edgeedge with one OMg4Fe2 octahedra, and edges with two equivalent OMg2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg4Fe2 octahedra, corners with six OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with three OMg2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 52°.