Materials Data on Zr5AlSb3 by Materials Project

Abstract

Zr5AlSb3 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 to two equivalent Al and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.