Materials Data on BaPrFeCuO5 by Materials Project

Abstract

PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (2.05 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.99 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 15°.