Materials Data on HfB4Ir3 by Materials Project

HfIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to nine equivalent B atoms. There are three shorter (2.60 Å) and six longer (2.63 Å) Hf–B bond lengths. Ir is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.46 Å. There are two inequivalent B sites. In the first B site, B is bonded in a body-centered cubic geometry to six equivalent Ir and two equivalent B atoms. Both B–B bond lengths are 1.76 Å. In the second B site, B is bonded in a 9-coordinate geometry to three equivalent Hf, four equivalent Ir, and two equivalent B atoms. Both B–B bond lengths are 2.22 Å.