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DOE OSTI · 1704328

Materials Data on Ti2(InBr3)3 by Materials Project

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Abstract

Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms.

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36 MATERIALS SCIENCEBr-In-Ticrystal structureTi2(InBr3)3

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2020-04-30. Materials Data on Ti2(InBr3)3 by Materials Project. https://doi.org/10.17188/1704328

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