Materials Data on SbPd6Se by Materials Project

Abstract

Pd6SbSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd, three equivalent Sb, and three equivalent Se atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.80 Å. All Pd–Sb bond lengths are 3.19 Å. All Pd–Se bond lengths are 3.23 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent Sb, and one Se atom. All Pd–Sb bond lengths are 2.79 Å. The Pd–Se bond length is 2.75 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent Se atoms. The Pd–Sb bond length is 2.80 Å. All Pd–Se bond lengths are 2.77 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to fourteen Pd atoms.