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YTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
YTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Tl atoms to form YTl12 cuboctahedra that share corners with twelve equivalent YTl12 cuboctahedra, edges with twenty-four equivalent TlY4Tl8 cuboctahedra, faces with six equivalent YTl12 cuboctahedra, and faces with twelve equivalent TlY4Tl8 cuboctahedra. All Y–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Y and eight equivalent Tl atoms to form distorted TlY4Tl8 cuboctahedra that share corners with twelve equivalent TlY4Tl8 cuboctahedra, edges with eight equivalent YTl12 cuboctahedra, edges with sixteen equivalent TlY4Tl8 cuboctahedra, faces with four equivalent YTl12 cuboctahedra, and faces with fourteen equivalent TlY4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.
Y3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Tl atoms to form distorted YY8Tl4 cuboctahedra that share corners with four equivalent TlY12 cuboctahedra, corners with fourteen equivalent YY8Tl4 cuboctahedra, edges with six equivalent TlY12 cuboctahedra, edges with twelve equivalent YY8Tl4 cuboctahedra, faces with four equivalent TlY12 cuboctahedra, and faces with sixteen equivalent YY8Tl4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.39–3.53 Å. There are two shorter (3.45 Å) and two longer (3.46 Å) Y–Tl bond lengths. Tl is bonded to twelve equivalent Y atoms to form TlY12 cuboctahedra that share corners with six equivalent TlY12 cuboctahedra, corners with twelve equivalent YY8Tl4 cuboctahedra, edges with eighteen equivalent YY8Tl4 cuboctahedra, faces with eight equivalent TlY12 cuboctahedra, and faces with twelve equivalent YY8Tl4 cuboctahedra.