Materials Data on Zr6Ga16Rh7 by Materials Project

Abstract

Zr6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Ga atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.81 Å) and four longer (3.12 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing RhZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 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 Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Rh atoms.