Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form 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, edges with four equivalent Al(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form 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, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form 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, edges with four equivalent Al(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(1)-O(1) bond lengths are 2.09 Å. All Li(1)-O(2) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form 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, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(2)-O(1) bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Li(2)-O(2) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Fe(1)-O(1) bond lengths are 2.04 Å. All Fe(1)-O(2) bond lengths are 2.03 Å. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Al(1)-O(1) bond lengths are 1.95 Å. All Al(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°.