Materials Data on Ba2(AlAg)5 by Materials Project

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

DOI:https://doi.org/10.17188/1718439· OSTI ID:1718439

Ba2(AgAl)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ba, nine Ag, and six Al atoms. Both Ba–Ba bond lengths are 4.11 Å. There are a spread of Ba–Ag bond distances ranging from 3.44–4.08 Å. There are two shorter (3.58 Å) and four longer (3.84 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Ba, ten Ag, and nine Al atoms. There are a spread of Ba–Ag bond distances ranging from 3.55–4.13 Å. There are a spread of Ba–Al bond distances ranging from 3.54–3.90 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, three Ag, and four equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are two shorter (2.66 Å) and two longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, two equivalent Ag, and five Al atoms. There are a spread of Ag–Al bond distances ranging from 2.67–2.82 Å. In the third Ag site, Ag is bonded in a 11-coordinate geometry to three Ba, two equivalent Ag, and six Al atoms. There are four shorter (2.72 Å) and two longer (3.03 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to three Ba, five Ag, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Ba, four Ag, and four equivalent Al 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: 1718439
• Report Number(s): mp-1228156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Al-Ba
Ba2(AlAg)5
crystal structure