Materials Data on Bi4PPd15 by Materials Project

Abstract

Pd15Bi4P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, three equivalent Bi, and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. All Pd–Bi bond lengths are 2.97 Å. The Pd–P bond length is 2.38 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are three shorter (2.83 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four equivalent Bi atoms. There are three shorter (2.83 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are three shorter (2.81 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Bi, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.66–3.03 Å. The Pd–Bi bond length is 2.97 Å. All Pd–P bond lengths are 2.75 Å. In the fifth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four Bi atoms. There are three shorter (2.78 Å) and one longer (2.80 Å) Pd–Pd bond lengths. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.19 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and six Bi atoms. There are three shorter (3.23 Å) and three longer (3.33 Å) Pd–Bi bond lengths. In the eighth Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. P is bonded in a body-centered cubic geometry to eight Pd atoms.