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DOE OSTI · 1276155

Materials Data on ZrI4 by Materials Project

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Abstract

ZrI4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one ZrI4 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.73–3.09 Å. In the second Zr4+ site, Zr4+ is bonded to six I1- atoms to form edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-ZrZrI4

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2020-05-01. Materials Data on ZrI4 by Materials Project. https://doi.org/10.17188/1276155

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