Materials Data on Ba8Ge43Pd3 by Materials Project

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

DOI:https://doi.org/10.17188/1732644· OSTI ID:1732644

Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge 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: 1732644
• Report Number(s): mp-1228873
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-Pd
Ba8Ge43Pd3
crystal structure