Materials Data on Zr5FeSb3 by Materials Project

Abstract

Zr5Sb3Fe 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 Fe and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrFe2Sb5 pentagonal bipyramids. Both Zr–Fe bond lengths are 2.65 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.90 Å. All Zr–Sb bond lengths are 3.04 Å. Fe is bonded to six equivalent Zr atoms to form face-sharing FeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.