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Th2Pd is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Th–Pd bond lengths are 3.13 Å. Pd is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.98 Å.
ThPd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Th–Pd bond distances ranging from 3.05–3.18 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Th and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.97 Å.
Th3Pd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Pd atoms. There are a spread of Th–Pd bond distances ranging from 2.84–3.33 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a trigonal planar geometry to three equivalent Th and six equivalent Pd atoms. All Pd–Pd bond lengths are 3.02 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Pd atoms.
ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.