Materials Data on ScFe3O8 by Materials Project

Abstract

ScFe3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.87 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one Fe atom. In the third O site, O is bonded in a trigonal planar geometry to one Sc and two Fe atoms.