Materials Data on Na2PdF6 by Materials Project

Abstract

Na2PdF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent PdF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.25 Å) and four longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent PdF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Na–F bond distances ranging from 2.33–2.45 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Pd–F bond lengths are 1.95 Å. In the second Pd4+ site, Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pd–F bond lengths are 1.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom.