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DOE OSTI · 1264661

Materials Data on Ti7Cl16 by Materials Project

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Abstract

Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.45 Å) and four longer (2.52 Å) Ti–Cl bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.66 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.

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36 MATERIALS SCIENCECl-Ticrystal structureTi7Cl16

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2020-04-30. Materials Data on Ti7Cl16 by Materials Project. https://doi.org/10.17188/1264661

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