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DOE OSTI · 1713802

Materials Data on ZrCl3 by Materials Project

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Abstract

ZrCl3 is Bismuth triodide structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrCl3 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.51–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.

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36 MATERIALS SCIENCECl-Zrcrystal structureZrCl3

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2020-05-02. Materials Data on ZrCl3 by Materials Project. https://doi.org/10.17188/1713802

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