Materials Data on AlCl3 by Materials Project

Abstract

AlCl3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with twelve equivalent ClCl12 cuboctahedra, edges with six equivalent AlCl6 octahedra, and faces with two equivalent ClCl12 cuboctahedra. All Al–Cl bond lengths are 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Cl1- atoms to form distorted ClCl12 cuboctahedra that share corners with six equivalent ClCl12 cuboctahedra, corners with twelve equivalent AlCl6 octahedra, edges with six equivalent ClCl12 cuboctahedra, faces with six equivalent ClCl12 cuboctahedra, and faces with two equivalent AlCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (3.11 Å) and six longer (3.66 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Al3+ and three equivalent Cl1- atoms.