Materials Data on La2Pd2O5 by Materials Project

Abstract

La2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Pd2+ atoms to form distorted OLa3Pd2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Pd2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Pd2 trigonal bipyramids, and a faceface with one OLa3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Pd2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Pd2 trigonal bipyramids.