Materials Data on Ba2Pd2O5 by Materials Project

Abstract

Ba2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, 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 PdO5 square pyramids. There are four shorter (2.90 Å) and eight longer (3.15 Å) Ba–O bond lengths. Pd3+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.10 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Pd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of edge and corner-sharing OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°.