Materials Data on LiAlFeO4 by Materials Project

Abstract

LiFeAlO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.03 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.79 Å) and two longer (1.81 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one Al atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Al atom.