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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfI4 by Materials Project

HfI4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hafnium iodide molecules. Hf4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Hf–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfI3 by Materials Project

HfI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one HfI3 ribbon oriented in the (0, 0, 1) direction. Hf is bonded to six equivalent I atoms to form face-sharing HfI6 octahedra. All Hf–I bond lengths are 2.90 Å. I is bonded in a 2-coordinate geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3I by Materials Project

Hf3I is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.13 Å) and two longer (3.25 Å) Hf–I bond lengths. I is bonded to twelve equivalent Hf atoms to form a mixture of face and corner-sharing IHf12 cuboctahedra.

36 MATERIALS SCIENCE↗