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DOE OSTI · 1204187

Materials Data on TeWBr9 by Materials Project

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Abstract

WTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two WTeBr9 clusters. W5+ is bonded to six Br1- atoms to form WBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of W–Br bond distances ranging from 2.44–2.61 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one WBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

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36 MATERIALS SCIENCEBr-Te-Wcrystal structureTeWBr9

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2020-07-22. Materials Data on TeWBr9 by Materials Project. https://doi.org/10.17188/1204187

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