Materials Data on Hf5Sb3 by Materials Project

Abstract

Hf5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.85–3.11 Å. In the second Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.85–3.05 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.83–3.23 Å. In the fourth Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 square pyramids. There are a spread of Hf–Sb bond distances ranging from 2.94–2.98 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Hf atoms.