Materials Data on Y7FeI12 by Materials Project
Y7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing YFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Fe bond length is 2.62 Å. There are a spread of Y–I bond distances ranging from 3.10–3.44 Å. In the second Y site, Y is bonded to six equivalent I atoms to form edge-sharing YI6 octahedra. All Y–I bond lengths are 3.05 Å. Fe is bonded in an octahedral geometry to six equivalent Y atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms.