Materials Data on Na2PdO6 by Materials Project

Abstract

Na2PdO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share corners with four ONa2PdO tetrahedra. There are two shorter (1.89 Å) and four longer (2.11 Å) Pd–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the third O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.