Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to twelve equivalent Pd(2) atoms to form distorted face-sharing CePd12 cuboctahedra. In the second Ce site, Ce(2) is bonded to four equivalent Pd(1) and twelve equivalent Pd(2) atoms to form distorted CePd16 tetrahedra that share edges with six equivalent Ce(2)Pd16 tetrahedra and faces with four equivalent Ce(1)Pd12 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to one Ce(2) and three equivalent Si(1) atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. In the second Pd site, Pd(2) is bonded in a 2-coordinate geometry to one Ce(1), two equivalent Ce(2), and two equivalent Si(1) atoms. Si(1) is bonded in a 8-coordinate geometry to four equivalent Pd(1) and four equivalent Pd(2) atoms.
Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to twelve equivalent Pd(2) atoms to form distorted face-sharing CePd12 cuboctahedra. All Ce(1)-Pd(2) bond lengths are 3.02 Å. In the second Ce site, Ce(2) is bonded to four equivalent Pd(1) and twelve equivalent Pd(2) atoms to form distorted CePd16 tetrahedra that share edges with six equivalent Ce(2)Pd16 tetrahedra and faces with four equivalent Ce(1)Pd12 cuboctahedra. All Ce(2)-Pd(1) bond lengths are 2.88 Å. All Ce(2)-Pd(2) bond lengths are 3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to one Ce(2) and three equivalent Si(1) atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. All Pd(1)-Si(1) bond lengths are 2.47 Å. In the second Pd site, Pd(2) is bonded in a 2-coordinate geometry to one Ce(1), two equivalent Ce(2), and two equivalent Si(1) atoms. Both Pd(2)-Si(1) bond lengths are 2.43 Å. Si(1) is bonded in a 8-coordinate geometry to four equivalent Pd(1) and four equivalent Pd(2) atoms.