Materials Data on Zr6Ga16Pd7 by Materials Project

Abstract

Zr6Pd7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Pd and eight Ga atoms. All Zr–Pd bond lengths are 3.22 Å. There are four shorter (2.87 Å) and four longer (3.18 Å) Zr–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted corner and face-sharing PdZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.74 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Pd atoms.