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DOE OSTI · 1283067

Materials Data on Te6H6S(Cl13O2)2 by Materials Project

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Abstract

(H3Te3OCl13)2SO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two sulfur dioxide molecules and four H3Te3OCl13 clusters. In each H3Te3OCl13 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.06 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.98 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Te5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.

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36 MATERIALS SCIENCECl-H-O-S-Tecrystal structureTe6H6S(Cl13O2)2

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2020-05-02. Materials Data on Te6H6S(Cl13O2)2 by Materials Project. https://doi.org/10.17188/1283067

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36 MATERIALS SCIENCE↗