Materials Data on BPd5 by Materials Project

Abstract

Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.