Materials Data on Na3Pd5F12 by Materials Project

Abstract

Na3Pd5F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.46–2.71 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two equivalent PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–F bond distances ranging from 2.27–2.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent F atoms. All Pd–F bond lengths are 2.04 Å. In the third Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two equivalent NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Pd–F bond distances ranging from 2.23–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Pd atom. In the second F site, F is bonded to one Na and three Pd atoms to form distorted FNaPd3 trigonal pyramids that share corners with five FNa3Pd tetrahedra, corners with three equivalent FNaPd3 trigonal pyramids, and edges with three FNa3Pd tetrahedra. In the third F site, F is bonded to three Na and one Pd atom to form FNa3Pd tetrahedra that share corners with five FNa3Pd tetrahedra, a cornercorner with one FNaPd3 trigonal pyramid, edges with three FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fourth F site, F is bonded to two Na and two Pd atoms to form FNa2Pd2 tetrahedra that share corners with eight FNa3Pd tetrahedra, corners with two equivalent FNaPd3 trigonal pyramids, edges with two FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Pd atoms.