Materials Data on Ho7FeI12 by Materials Project
Ho7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing HoFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ho–Fe bond length is 2.59 Å. There are a spread of Ho–I bond distances ranging from 3.08–3.50 Å. In the second Ho site, Ho is bonded to six equivalent I atoms to form edge-sharing HoI6 octahedra. All Ho–I bond lengths are 3.03 Å. Fe is bonded in an octahedral geometry to six equivalent Ho atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Ho atoms. In the second I site, I is bonded in a 3-coordinate geometry to three equivalent Ho atoms.