Materials Data on Ce3(Si3Pd10)2 by Materials Project

Abstract

Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Ce–Pd bond lengths are 3.02 Å. In the second Ce site, Ce is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Ce–Pd bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce and three equivalent Si atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.