LiFeAlO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Al(1) atom.
LiFeAlO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.09 Å. There are two shorter (2.01 Å) and two longer (2.21 Å) Li(1)-O(1) bond lengths. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 1.88 Å. There are two shorter (1.98 Å) and two longer (2.07 Å) Fe(1)-O(2) bond lengths. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. Both Al(1)-O(1) bond lengths are 1.79 Å. Both Al(1)-O(2) bond lengths are 1.81 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Al(1) atom.