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SmTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.19 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations