Materials Data on SnPPd5 by Materials Project

Abstract

Pd5SnP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Sn, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.91 Å. Both Pd–Sn bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.45 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. All Pd–Sn bond lengths are 2.83 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.