Materials Data on LiMnAlO4 by Materials Project

Abstract

LiAlMnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Al3+ atom.