Materials Data on HfSb2 by Materials Project

Abstract

HfSb2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.51 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.06 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and three Sb2- atoms. The Sb–Sb bond length is 2.94 Å. In the fourth Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.