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PbTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded in a 2-coordinate geometry to four equivalent Pb atoms. There are two shorter (3.46 Å) and two longer (3.63 Å) Tl–Pb bond lengths. Pb is bonded to twelve equivalent Tl atoms to form a mixture of distorted corner and face-sharing PbTl12 cuboctahedra.
TlPb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl is bonded in a 12-coordinate geometry to six equivalent Pb atoms. All Tl–Pb bond lengths are 3.55 Å. Pb is bonded to six equivalent Tl atoms to form a mixture of distorted edge and corner-sharing PbTl6 cuboctahedra.