Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, and faces with six PdTl4Pd4 cuboctahedra. All Pd–Tl bond lengths are 2.87 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–Tl bond lengths are 2.87 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with twelve PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra.