Materials Data on Hf5ZnSb3 by Materials Project

Abstract

Hf5ZnSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Zn and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing HfZn2Sb5 pentagonal bipyramids. Both Hf–Zn bond lengths are 2.73 Å. There are a spread of Hf–Sb bond distances ranging from 2.95–3.06 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.04 Å. Zn is bonded to six equivalent Hf atoms to form distorted face-sharing ZnHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.