Materials Data on Sb3Pd8 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281652· OSTI ID:1281652

Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. There are a spread of Pd–Sb bond distances ranging from 2.67–2.89 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four Sb atoms. All Pd–Pd bond lengths are 2.88 Å. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.88 Å. There are one shorter (2.71 Å) and one longer (2.87 Å) Pd–Sb bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.98–3.22 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Sb atom. The Pd–Sb bond length is 2.57 Å. In the seventh Pd site, Pd is bonded in a distorted single-bond geometry to seven Pd and one Sb atom. All Pd–Pd bond lengths are 3.03 Å. The Pd–Sb bond length is 2.51 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.80–3.31 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Sb site, Sb is bonded in a 1-coordinate geometry to seven Pd atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate 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: 1281652
• Report Number(s): mp-669525
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Sb
Sb3Pd8
crystal structure