Materials Data on Zr5CuSb3 by Materials Project

Abstract

Zr5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Sb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.10 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.