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DOE OSTI · 1282711

Materials Data on LiTiCl3 by Materials Project

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Abstract

LiTiCl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Li–Cl bond lengths are 2.53 Å. Ti2+ is bonded to six Cl1- atoms to form corner-sharing TiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.53 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ti2+ atoms.

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36 MATERIALS SCIENCECl-Li-Ticrystal structureLiTiCl3

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2020-05-03. Materials Data on LiTiCl3 by Materials Project. https://doi.org/10.17188/1282711

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