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DOE OSTI · 1275243

Materials Data on TiCl3 by Materials Project

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Abstract

TiCl3 is Chromium trichloride structured and crystallizes in the trigonal P3_112 space group. The structure is two-dimensional and consists of three TiCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ti–Cl bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms.

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36 MATERIALS SCIENCECl-Ticrystal structureTiCl3

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2020-07-18. Materials Data on TiCl3 by Materials Project. https://doi.org/10.17188/1275243

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