Materials Data on HfI4 by Materials Project

HfI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HfI4 ribbons oriented in the (0, 0, 1) direction. Hf4+ is bonded to six I1- atoms to form edge-sharing HfI6 octahedra. There are a spread of Hf–I bond distances ranging from 2.71–3.05 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom.