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Hg(Tl) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Hg–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
HgTl(NO2)3 is Cyanogen Chloride-derived structured and crystallizes in the cubic Pm-3 space group. The structure is zero-dimensional and consists of three hydroxylamine, n-hydroxy- molecules; one mercury molecule; and one thallium molecule.
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.
Hg(Tl) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six Hg and six equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl6Hg6 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to six Hg and ten equivalent Tl atoms to form TlTl10Hg6 cuboctahedra that share corners with twelve TlTl6Hg6 cuboctahedra, edges with sixteen TlTl6Hg6 cuboctahedra, and faces with sixteen equivalent TlTl10Hg6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.45–6.91 Å.