Materials Data on FeCu2SbO6 by Materials Project

Abstract

Cu2FeSbO6 is Hausmannite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe3+, two Cu2+, and one Sb5+ atom to form distorted corner-sharing OFeCu2Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Cu2+, and one Sb5+ atom.