Materials Data on Er7IrI12 by Materials Project

Abstract

Er7IrI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Er–Ir bond length is 2.66 Å. There are a spread of Er–I bond distances ranging from 3.10–3.40 Å. In the second Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.02 Å. Ir is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Er atoms.