Materials Data on Ba20Hg103 by Materials Project

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

DOI:https://doi.org/10.17188/1697919· OSTI ID:1697919

Ba20Hg103 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.69–3.87 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.39–3.68 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.77–3.92 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.36 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.03 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.35 Å. In the fifth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and five Hg atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to three equivalent Ba and nine Hg atoms. In the eighth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the ninth Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are one shorter (3.15 Å) and three longer (3.28 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba and four Hg atoms. The Hg–Hg bond length is 2.99 Å. In the eleventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the twelfth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba and four Hg atoms. All Hg–Hg bond lengths are 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six 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: 1697919
• Report Number(s): mp-1201907
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Hg
Ba20Hg103
crystal structure