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DOE OSTI · 1196085

Materials Data on ZrTe3 by Materials Project

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Abstract

ZrTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrTe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.20 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Zr4+ atoms.

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36 MATERIALS SCIENCEcrystal structureTe-ZrZrTe3

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2020-07-16. Materials Data on ZrTe3 by Materials Project. https://doi.org/10.17188/1196085

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