Materials Data on BaIn4Ir by Materials Project

Abstract

BaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one Ir and twelve In atoms. The Ba–Ir bond length is 3.42 Å. There are a spread of Ba–In bond distances ranging from 3.52–3.85 Å. Ir is bonded in a 9-coordinate geometry to one Ba and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.64–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms. There are two shorter (3.27 Å) and two longer (3.41 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ir, and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.45 Å. In the third In site, In is bonded in a linear geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms.