Materials Data on BiPd6Se by Materials Project

Abstract

Pd6BiSe 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 1-coordinate geometry to four equivalent Pd, three equivalent Bi, and one Se atom. There are three shorter (2.71 Å) and one longer (2.88 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.90 Å. The Pd–Se bond length is 2.58 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four equivalent Pd, one Bi, and three equivalent Se atoms. There are one shorter (2.78 Å) and three longer (2.93 Å) Pd–Pd bond lengths. The Pd–Bi bond length is 2.97 Å. All Pd–Se bond lengths are 2.76 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.17 Å. Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to eight Pd atoms.