Materials Data on Ba7Hg31 by Materials Project

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

DOI:https://doi.org/10.17188/1676286· OSTI ID:1676286

Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg 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: 1676286
• Report Number(s): mp-1228441
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Hg
Ba7Hg31
crystal structure