Materials Data on Tm3(Si3Pd10)2 by Materials Project

Abstract

Tm3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Tm–Pd bond lengths are 2.82 Å. In the second Tm site, Tm is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Tm–Pd bond lengths are 2.99 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Tm and three equivalent Si atoms to form a mixture of corner and edge-sharing PdTmSi3 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Tm and two equivalent Si atoms. Both Pd–Si bond lengths are 2.42 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.