Materials Data on InFeCoO4 by Materials Project

Abstract

InFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.01 Å) and two longer (2.07 Å) Co–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one In3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Co2+, and two equivalent In3+ atoms.