Materials Data on FeCu2BO5 by Materials Project

Abstract

Cu2FeBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.00–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom.