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DOE OSTI · 1281583

Materials Data on TaTeCl9 by Materials Project

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Abstract

TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

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36 MATERIALS SCIENCECl-Ta-Tecrystal structureTaTeCl9

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2020-05-01. Materials Data on TaTeCl9 by Materials Project. https://doi.org/10.17188/1281583

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