Materials Data on LiAl5O8 by Materials Project

LiAl5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Al3+ atoms.