Materials Data on ZrPd3 by Materials Project

Abstract

Pd3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.88 Å) Zr–Pd bond lengths. In the second Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted see-saw-like geometry to four Zr atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Zr atoms.