Materials Data on La4PdO7 by Materials Project

Abstract

La4PdO7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with seven equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, an edgeedge with one OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–73°. In the second O2- site, O2- is bonded to five La3+ and one Pd2+ atom to form distorted OLa5Pd octahedra that share a cornercorner with one OLa5Pd octahedra, corners with eleven OLa4 tetrahedra, edges with four equivalent OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, edges with three equivalent OLa5Pd octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms.