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DOE OSTI · 1682115

Materials Data on Zr2Te3 by Materials Project

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Abstract

Zr2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–Te bond lengths are 2.91 Å. In the second Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.95 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the third Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and face-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Zr–Te bond lengths are 2.91 Å. Te2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.

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36 MATERIALS SCIENCEcrystal structureTe-ZrZr2Te3

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2020-05-02. Materials Data on Zr2Te3 by Materials Project. https://doi.org/10.17188/1682115

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