Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra.
Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. Both Li(1)-O(1) bond lengths are 1.99 Å. Both Li(1)-O(2) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. Both Li(2)-O(1) bond lengths are 2.07 Å. Both Li(2)-O(2) bond lengths are 1.96 Å. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 1.91 Å. Both Fe(1)-O(2) bond lengths are 1.89 Å. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.78 Å. Both Al(1)-O(2) bond lengths are 1.79 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra.