Materials Data on Hf2CuSb3 by Materials Project

Abstract

Hf2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Hf–Sb bond distances ranging from 2.94–3.09 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted face and corner-sharing SbHf4Cu4 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms.