Materials Data on BiPd6Se by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683443· OSTI ID:1683443

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.

• 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: 1683443
• Report Number(s): mp-1227421
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Pd-Se
BiPd6Se
crystal structure