Materials Data on Hf5NiSb3 by Materials Project

Abstract

Hf5NiSb3 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 in a 6-coordinate geometry to two equivalent Hf and six equivalent Sb atoms. Both Hf–Hf bond lengths are 2.87 Å. All Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded to two equivalent Ni and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HfNi2Sb5 pentagonal bipyramids. Both Hf–Ni bond lengths are 2.63 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.08 Å. Ni is bonded to six equivalent Hf atoms to form face-sharing NiHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.