Materials Data on Bi3Pd5 by Materials Project

Abstract

Pd5Bi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.83 Å. All Pd–Bi bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Pd and six Bi atoms. The Pd–Pd bond length is 2.89 Å. There are three shorter (2.85 Å) and three longer (2.95 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six equivalent Pd atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms.