Materials Data on In5B4Ir9 by Materials Project

Abstract

In5Ir9B4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to four In and two equivalent B atoms. There are a spread of Ir–In bond distances ranging from 2.81–3.01 Å. Both Ir–B bond lengths are 2.11 Å. In the second Ir site, Ir is bonded to two equivalent In and four equivalent B atoms to form a mixture of distorted face and corner-sharing IrIn2B4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.72 Å) and one longer (2.93 Å) Ir–In bond lengths. All Ir–B bond lengths are 2.23 Å. There are three inequivalent In sites. In the first In site, In is bonded in a hexagonal planar geometry to six equivalent Ir atoms. In the second In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. In the third In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.