Materials Data on Ba(TlHg)2 by Materials Project

Abstract

Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to nine Hg and six equivalent Tl atoms. There are a spread of Ba–Hg bond distances ranging from 3.67–4.03 Å. There are four shorter (3.74 Å) and two longer (4.23 Å) Ba–Tl bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to five equivalent Ba, three Hg, and two equivalent Tl atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.18 Å. Tl is bonded in a 2-coordinate geometry to three equivalent Ba, two Hg, and five equivalent Tl atoms. There are one shorter (3.19 Å) and four longer (3.45 Å) Tl–Tl bond lengths.