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DOE OSTI · 1277638

Materials Data on Ti(AlBr4)2 by Materials Project

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Abstract

Ti(AlBr4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are four shorter (2.70 Å) and two longer (2.73 Å) Ti–Br bond lengths. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-Br-Ticrystal structureTi(AlBr4)2

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2020-07-20. Materials Data on Ti(AlBr4)2 by Materials Project. https://doi.org/10.17188/1277638

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