Materials Data on BaGdCo2O5 by Materials Project

Abstract

GdBaCo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are four shorter (2.74 Å) and eight longer (3.03 Å) Ba–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co+2.50+ atoms.