Materials Data on Yb3(Si3Pd10)2 by Materials Project

Abstract

Yb3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Yb–Pd bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Yb–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Yb and three equivalent Si atoms to form a mixture of edge and corner-sharing PdYbSi3 tetrahedra. All Pd–Si bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Yb and two equivalent Si atoms. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.