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DOE OSTI · 1271516

Materials Data on TiSCl6O by Materials Project

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Abstract

TiSOCl6 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.34 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) S–Cl bond lengths. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six 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 S4+ 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 water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

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36 MATERIALS SCIENCECl-O-S-Ticrystal structureTiSCl6O

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2020-05-02. Materials Data on TiSCl6O by Materials Project. https://doi.org/10.17188/1271516

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36 MATERIALS SCIENCE↗