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DOE OSTI · 1275572

Materials Data on ZrI3 by Materials Project

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Abstract

ZrI3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two ZrI3 ribbons oriented in the (1, 0, 0) direction. Zr3+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Zr–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-ZrZrI3

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2020-07-14. Materials Data on ZrI3 by Materials Project. https://doi.org/10.17188/1275572

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