Materials Data on Hf5CuSb3 by Materials Project

Hf5CuSb3 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 six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.