Materials Data on LiAlCl4 by Materials Project

Abstract

LiAlCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent AlCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent AlCl4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–Cl bond distances ranging from 2.48–2.89 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.15 Å) and two longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.