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CaTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.38 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
CaTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Tl atoms to form CaTl12 cuboctahedra that share corners with twelve equivalent CaTl12 cuboctahedra, edges with twenty-four equivalent TlCa4Tl8 cuboctahedra, faces with six equivalent CaTl12 cuboctahedra, and faces with twelve equivalent TlCa4Tl8 cuboctahedra. All Ca–Tl bond lengths are 3.46 Å. Tl is bonded to four equivalent Ca and eight equivalent Tl atoms to form distorted TlCa4Tl8 cuboctahedra that share corners with twelve equivalent TlCa4Tl8 cuboctahedra, edges with eight equivalent CaTl12 cuboctahedra, edges with sixteen equivalent TlCa4Tl8 cuboctahedra, faces with four equivalent CaTl12 cuboctahedra, and faces with fourteen equivalent TlCa4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.46 Å.
Ca3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Tl atoms. There are two shorter (3.49 Å) and two longer (3.69 Å) Ca–Tl bond lengths. Tl is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing TlCa12 cuboctahedra.