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DOE OSTI · 1680863

Materials Data on Te3H9Br13O4 by Materials Project

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Abstract

H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ 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 a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

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36 MATERIALS SCIENCEBr-H-O-Tecrystal structureTe3H9Br13O4

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2020-04-30. Materials Data on Te3H9Br13O4 by Materials Project. https://doi.org/10.17188/1680863

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36 MATERIALS SCIENCE↗