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TlSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent Sb1- atoms to form corner-sharing TlSb4 tetrahedra. All Tl–Sb bond lengths are 2.94 Å. Sb1- is bonded to four equivalent Tl1+ atoms to form corner-sharing SbTl4 tetrahedra.
TlSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms. All Tl–Sb bond lengths are 3.38 Å. Sb1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
TlSb(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.56 Å. Sb1- is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.70–3.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom.
TlSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.44 Å. Sb1- is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–2.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Tl3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Tl3+ and one P5+ atom.