Materials Data on Nd3(P3Pd10)2 by Materials Project

Abstract

Nd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdP6Pd12 cuboctahedra. There are four shorter (2.92 Å) and twelve longer (3.37 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing NdP6Pd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. All Nd–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Nd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.08 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Nd, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.04 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Nd and eight Pd atoms.