Materials Data on CaIn4Ir by Materials Project

Abstract

CaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to one Ir and twelve In atoms. The Ca–Ir bond length is 3.06 Å. There are a spread of Ca–In bond distances ranging from 3.33–3.76 Å. Ir is bonded in a 9-coordinate geometry to one Ca and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.65–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Ca and two equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to four equivalent Ca and two equivalent Ir atoms. In the third In site, In is bonded in a distorted square co-planar geometry to two equivalent Ca and two equivalent Ir atoms.