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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(AlCl4)2 by Materials Project

Ti(AlCl4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlCl4)2 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Ti–Cl bond distances ranging from 2.55–2.57 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one TiCl6 octahedra and an edgeedge with one TiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(AlCl4)2 by Materials Project

Ti(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ti(AlCl4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Ti–Cl bond distances ranging from 2.55–2.58 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one TiCl6 octahedra and an edgeedge with one TiCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ti2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗