Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Al(2)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(6), and two equivalent O(7) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Al site, Al(2) is bonded to one O(2), one O(4), and two equivalent O(8) atoms to form AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Al site, Al(3) is bonded to one O(3), one O(5), and two equivalent O(9) atoms to form AlO4 tetrahedra that share corners with three equivalent Al(5)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fourth Al site, Al(4) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form AlO6 octahedra that share corners with three equivalent Al(1)O4 tetrahedra, corners with three equivalent Al(2)O4 tetrahedra,  an edgeedge with one Al(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(5), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(1), one Al(1), and one Al(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Al(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(3), and one Al(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(1), and one Al(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Al(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Al(2), one Al(4), and one Al(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Al(3), and one Al(5) atom.
Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Al(2)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(4) bond lengths are 1.94 Å. Both Fe(1)-O(7) bond lengths are 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The Fe(2)-O(2) bond length is 2.10 Å. The Fe(2)-O(3) bond length is 1.94 Å. The Fe(2)-O(5) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 2.09 Å. The Fe(2)-O(9) bond length is 1.94 Å. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(6), and two equivalent O(7) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. The Al(1)-O(1) bond length is 1.84 Å. The Al(1)-O(6) bond length is 1.86 Å. Both Al(1)-O(7) bond lengths are 1.78 Å. In the second Al site, Al(2) is bonded to one O(2), one O(4), and two equivalent O(8) atoms to form AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Al(2)-O(2) bond length is 1.86 Å. The Al(2)-O(4) bond length is 1.76 Å. Both Al(2)-O(8) bond lengths are 1.88 Å. In the third Al site, Al(3) is bonded to one O(3), one O(5), and two equivalent O(9) atoms to form AlO4 tetrahedra that share corners with three equivalent Al(5)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. The Al(3)-O(3) bond length is 1.76 Å. The Al(3)-O(5) bond length is 1.82 Å. Both Al(3)-O(9) bond lengths are 1.77 Å. In the fourth Al site, Al(4) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form AlO6 octahedra that share corners with three equivalent Al(1)O4 tetrahedra, corners with three equivalent Al(2)O4 tetrahedra,  an edgeedge with one Al(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The Al(4)-O(1) bond length is 1.96 Å. The Al(4)-O(2) bond length is 1.95 Å. Both Al(4)-O(7) bond lengths are 1.84 Å. Both Al(4)-O(8) bond lengths are 2.04 Å. In the fifth Al site, Al(5) is bonded to one O(5), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The Al(5)-O(5) bond length is 1.95 Å. The Al(5)-O(6) bond length is 1.94 Å. Both Al(5)-O(8) bond lengths are 1.97 Å. Both Al(5)-O(9) bond lengths are 1.88 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(1), one Al(1), and one Al(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Al(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(3), and one Al(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Al(1), and one Al(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Al(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Al(2), one Al(4), and one Al(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Al(3), and one Al(5) atom.