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DOE OSTI · 1199375

Materials Data on TiI3 by Materials Project

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Abstract

TiI3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two TiI3 ribbons oriented in the (1, 0, 0) direction. Ti3+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are a spread of Ti–I bond distances ranging from 2.75–2.87 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-TiTiI3

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2020-07-15. Materials Data on TiI3 by Materials Project. https://doi.org/10.17188/1199375

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