Materials Data on FeSb6Pd by Materials Project

Abstract

FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Pd2+ is bonded to six Sb+0.83- atoms to form PdSb6 octahedra that share corners with two equivalent PdSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pd–Sb bond distances ranging from 2.66–2.71 Å. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Sb+0.83- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Pd2+ and two equivalent Sb+0.83- atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom.