Materials Data on Te5Pd21 by Materials Project

Abstract

Pd21Te5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.70–3.14 Å. There are two shorter (2.71 Å) and one longer (3.15 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to ten Pd atoms. There are four shorter (2.71 Å) and six longer (3.11 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and four Te atoms. All Pd–Pd bond lengths are 2.77 Å. There are one shorter (2.62 Å) and three longer (3.20 Å) Pd–Te bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. All Pd–Pd bond lengths are 2.70 Å. All Pd–Te bond lengths are 3.15 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to nine Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.74 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to ten Pd atoms to form distorted edge-sharing TePd10 tetrahedra. In the second Te site, Te is bonded to twelve Pd atoms to form distorted TePd12 cuboctahedra that share edges with three equivalent TePd10 tetrahedra and faces with six equivalent TePd12 cuboctahedra.