Materials Data on Er7FeI12 by Materials Project

Abstract

Er7FeI12 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 Fe and five I atoms to form a mixture of distorted edge and corner-sharing ErFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Fe bond length is 2.58 Å. There are a spread of Er–I bond distances ranging from 3.08–3.45 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 3.03 Å. Fe 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 Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms.