Materials Data on ZnPd5Se by Materials Project

Abstract

Pd5ZnSe 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 two equivalent Pd, two equivalent Zn, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.78 Å. Both Pd–Zn bond lengths are 2.78 Å. Both Pd–Se bond lengths are 2.56 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Zn atoms to form PdZn4Pd8 cuboctahedra that share corners with four equivalent PdZn4Pd8 cuboctahedra, faces with four equivalent PdZn4Pd8 cuboctahedra, and faces with four equivalent ZnPd12 cuboctahedra. All Pd–Zn bond lengths are 2.83 Å. Zn is bonded to twelve Pd atoms to form ZnPd12 cuboctahedra that share corners with four equivalent ZnPd12 cuboctahedra, faces with four equivalent PdZn4Pd8 cuboctahedra, and faces with four equivalent ZnPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.