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DOE OSTI · 1201869

Materials Data on TiPCl9 by Materials Project

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Abstract

TiCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one TiCl5 cluster. In the TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.28–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

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36 MATERIALS SCIENCECl-P-Ticrystal structureTiPCl9

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2020-07-23. Materials Data on TiPCl9 by Materials Project. https://doi.org/10.17188/1201869

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