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LiTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.01 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
LiTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four Tl atoms. There are one shorter (2.88 Å) and three longer (3.33 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tl atoms. All Tl–Tl bond lengths are 2.99 Å. In the second Tl site, Tl is bonded in a distorted linear geometry to two equivalent Li and three equivalent Tl atoms.
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