Materials Data on Ti(AlBr4)2 by Materials Project
Ti(AlBr4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (0, 0, 1) 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 a spread of Ti–Br bond distances ranging from 2.71–2.73 Å. 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 56°. There are a spread of Al–Br bond distances ranging from 2.27–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to 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 bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.