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TlSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent Sb1- atoms to form corner-sharing TlSb4 tetrahedra. All Tl–Sb bond lengths are 2.94 Å. Sb1- is bonded to four equivalent Tl1+ atoms to form corner-sharing SbTl4 tetrahedra.
Tl7Sb2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Tl7Sb2 frameworks. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Tl–Sb bond lengths are 3.40 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to one Tl and three equivalent Sb atoms. The Tl–Tl bond length is 3.49 Å. All Tl–Sb bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Sb is bonded in a body-centered cubic geometry to eight Tl atoms.
TlSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms. All Tl–Sb bond lengths are 3.38 Å. Sb1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
Tl3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to eight equivalent Tl1+ and four equivalent Sb3- atoms to form distorted TlTl8Sb4 cuboctahedra that share corners with twelve equivalent TlTl8Sb4 cuboctahedra, edges with eight equivalent SbTl12 cuboctahedra, edges with sixteen equivalent TlTl8Sb4 cuboctahedra, faces with four equivalent SbTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Sb4 cuboctahedra. All Tl–Tl bond lengths are 3.53 Å. All Tl–Sb bond lengths are 3.53 Å. Sb3- is bonded to twelve equivalent Tl1+ atoms to form SbTl12 cuboctahedra that share corners with twelve equivalent SbTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Sb4 cuboctahedra, faces with six equivalent SbTl12 cuboctahedra, and faces with twelve equivalent TlTl8Sb4 cuboctahedra.