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DOE OSTI · 1202749

Materials Data on ZrTe2Br5 by Materials Project

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Abstract

ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.

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36 MATERIALS SCIENCEBr-Te-Zrcrystal structureZrTe2Br5

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2020-07-15. Materials Data on ZrTe2Br5 by Materials Project. https://doi.org/10.17188/1202749

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