Materials Data on PrFe4(CuO4)3 by Materials Project

Abstract

PrFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr4+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Pr–O bond lengths are 2.65 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.03 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to one Pr4+, two equivalent Fe3+, and one Cu+2.67+ atom.