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RbTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.93 Å) and six longer (4.19 Å) Rb–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Rb and six equivalent Tl atoms. There are four shorter (3.33 Å) and two longer (3.39 Å) Tl–Tl bond lengths.
Rb3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Tl4 tetrahedra. All Rb–Rb bond lengths are 4.25 Å. All Rb–Tl bond lengths are 4.25 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
Rb3Tl is beta-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Tl atoms to form distorted RbRb8Tl4 cuboctahedra that share corners with twelve equivalent RbRb8Tl4 cuboctahedra, edges with eight equivalent TlRb12 cuboctahedra, edges with sixteen RbRb8Tl4 cuboctahedra, faces with four equivalent TlRb12 cuboctahedra, and faces with fourteen RbRb8Tl4 cuboctahedra. There are four shorter (4.39 Å) and four longer (4.43 Å) Rb–Rb bond lengths. All Rb–Tl bond lengths are 4.43 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tl atoms to form distorted RbRb8Tl4 cuboctahedra that share corners with four equivalent RbRb8Tl4 cuboctahedra, corners with eight equivalent TlRb12 cuboctahedra, edges with twenty-four RbRb8Tl4 cuboctahedra, faces with six equivalent TlRb12 cuboctahedra, and faces with twelve RbRb8Tl4 cuboctahedra. All Rb–Tl bond lengths are 4.39 Å. Tl is bonded to twelve Rb atoms to form distorted TlRb12 cuboctahedra that share corners with four equivalent TlRb12 cuboctahedra, corners with eight equivalent RbRb8Tl4 cuboctahedra, edges with eight equivalent TlRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tl4 cuboctahedra, faces with four equivalent TlRb12 cuboctahedra, and faces with fourteen RbRb8Tl4 cuboctahedra.
RbTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted body-centered cubic geometry to fourteen Tl atoms. There are eight shorter (3.57 Å) and six longer (4.12 Å) Rb–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Rb and four equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlRb4Tl4 tetrahedra. All Tl–Tl bond lengths are 3.57 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six equivalent Rb and eight equivalent Tl atoms.