LiFeAl2O6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Al(1) atoms.
LiFeAl2O6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Li(1)-O(2) bond lengths are 2.28 Å. All Li(1)-O(1) bond lengths are 2.19 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Fe(1)-O(2) bond lengths are 1.91 Å. All Fe(1)-O(1) bond lengths are 1.89 Å. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Al(1)-O(2) bond lengths are 1.92 Å. There are two shorter (1.90 Å) and two longer (1.93 Å) Al(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Al(1) atoms.