Materials Data on Bi4PPd15 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1732797· OSTI ID:1732797

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1732797
• Report Number(s): mp-1227555
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-P-Pd
Bi4PPd15
crystal structure