Materials Data on Fe2MoO4 by Materials Project

Abstract

Fe2MoO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four equivalent FeO6 octahedra. All Mo–O bond lengths are 2.17 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MoO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MoO6 octahedra. All Fe–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mo2+ and three Fe3+ atoms.