Materials Data on Tm3(P3Pd10)2 by Materials Project

Abstract

Tm3(Pd10P3)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 to sixteen Pd atoms to form distorted TmPd16 tetrahedra that share edges with six equivalent TmPd16 tetrahedra and faces with four equivalent TmPd12 cuboctahedra. There are four shorter (2.83 Å) and twelve longer (3.34 Å) Tm–Pd bond lengths. In the second Tm site, Tm is bonded to twelve equivalent Pd atoms to form distorted face-sharing TmPd12 cuboctahedra. All Tm–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Tm, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.