Materials Data on AlPdO3 by Materials Project

Abstract

PdAlO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.13 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with six PdO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent 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 to three equivalent Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the third O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.