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DOE OSTI · 1280480

Materials Data on TePCl9 by Materials Project

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Abstract

PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to 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 single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

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36 MATERIALS SCIENCECl-P-Tecrystal structureTePCl9

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2020-04-30. Materials Data on TePCl9 by Materials Project. https://doi.org/10.17188/1280480

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