Materials Data on Hf3B2Ir5 by Materials Project

Abstract

Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.