Materials Data on VFe2(CuO2)3 by Materials Project

Abstract

VFe2(CuO2)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.