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KTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.73 Å) and six longer (3.97 Å) K–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent K and six equivalent Tl atoms. There are four shorter (3.34 Å) and two longer (3.43 Å) Tl–Tl bond lengths.
K3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen equivalent KK8Tl4 cuboctahedra. All K–K bond lengths are 4.18 Å. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve equivalent K atoms to form TlK12 cuboctahedra that share corners with twelve equivalent TlK12 cuboctahedra, edges with twenty-four equivalent KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve equivalent KK8Tl4 cuboctahedra.
K3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing KK4Tl4 tetrahedra. All K–K bond lengths are 4.05 Å. All K–Tl bond lengths are 4.05 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent K atoms.
K3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.18 Å) K–K bond lengths. All K–Tl bond lengths are 4.15 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with four equivalent KK8Tl4 cuboctahedra, corners with eight equivalent TlK12 cuboctahedra, edges with twenty-four KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve KK8Tl4 cuboctahedra. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve K atoms to form TlK12 cuboctahedra that share corners with four equivalent TlK12 cuboctahedra, corners with eight equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra.