Materials Data on AlPdO3 by Materials Project

Abstract

PdAlO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with five PdO6 octahedra. There are a spread of Pd–O bond distances ranging from 2.09–2.15 Å. In the second Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with three equivalent PdO6 octahedra. There are two shorter (2.03 Å) and four longer (2.23 Å) Pd–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with seven PdO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Pd and two equivalent Al atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Pd and one Al atom.