Materials Data on Li2AlCoO4 by Materials Project

Abstract

Li2CoAlO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.00 Å) and two longer (2.03 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Co3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°.