Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), and two equivalent O(3) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the second Fe site, Fe(2) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(7) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(7)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(9), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the sixth Fe site, Fe(6) is bonded to one O(15), one O(17), and two equivalent O(11) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. In the second Al site, Al(2) is bonded to one O(11), one O(14), one O(15), one O(4), one O(6), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(18) atom to form AlO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, edges with two equivalent Al(5)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(13) atoms to form AlO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the seventh Al site, Al(7) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(16) atoms to form AlO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Al(3) atoms to form distorted OAl2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Al3Fe trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, corners with two equivalent O(9)Al3Fe trigonal pyramids,  an edgeedge with one O(2)Al3Fe trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), one Al(1), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(9)Al3Fe trigonal pyramids,  an edgeedge with one O(1)Al2Fe2 trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(3) atom to form distorted OAl2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Al2Fe2 trigonal pyramid,  a cornercorner with one O(3)Al2Fe2 trigonal pyramid,  a cornercorner with one O(12)Al3Fe trigonal pyramid,  a cornercorner with one O(9)Al3Fe trigonal pyramid,  an edgeedge with one O(1)Al2Fe2 trigonal pyramid,  an edgeedge with one O(3)Al2Fe2 trigonal pyramid, and  an edgeedge with one O(2)Al3Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Al(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Al(1), one Al(3), and one Al(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Al(2), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the ninth O site, O(9) is bonded to one Fe(5), one Al(4), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(1)Al2Fe2 trigonal pyramids, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, and corners with two equivalent O(2)Al3Fe trigonal pyramids. In the tenth O site, O(10) is bonded to one Fe(4), one Al(6), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6), one Al(2), and one Al(6) atom. In the twelfth O site, O(12) is bonded to one Fe(1), one Al(7), and two equivalent Al(5) atoms to form distorted OAl3Fe trigonal pyramids that share  a cornercorner with one O(1)Al2Fe2 trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids,  an edgeedge with one O(10)Al3Fe tetrahedra, and edges with two equivalent O(13)Al3Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Fe(4), one Al(5), one Al(6), and one Al(7) atom to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Al(2) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(6), and two equivalent Al(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(2), one Al(5), and one Al(7) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(7), and two equivalent Al(5) atoms. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Al(5) atoms.
Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), and two equivalent O(3) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(12) bond length is 1.92 Å. Both Fe(1)-O(3) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The Fe(2)-O(1) bond length is 2.19 Å. The Fe(2)-O(18) bond length is 1.95 Å. Both Fe(2)-O(16) bond lengths are 1.95 Å. Both Fe(2)-O(3) bond lengths are 2.19 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(7) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(4) bond length is 1.96 Å. Both Fe(3)-O(7) bond lengths are 1.87 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(7)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Fe(4)-O(10) bond length is 1.97 Å. The Fe(4)-O(6) bond length is 1.87 Å. Both Fe(4)-O(13) bond lengths are 1.96 Å. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(9), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Fe(5)-O(14) bond length is 1.83 Å. The Fe(5)-O(9) bond length is 1.97 Å. Both Fe(5)-O(5) bond lengths are 1.95 Å. In the sixth Fe site, Fe(6) is bonded to one O(15), one O(17), and two equivalent O(11) atoms to form FeO4 tetrahedra that share  a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. The Fe(6)-O(15) bond length is 1.95 Å. The Fe(6)-O(17) bond length is 1.92 Å. Both Fe(6)-O(11) bond lengths are 1.87 Å. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. The Al(1)-O(2) bond length is 1.99 Å. The Al(1)-O(8) bond length is 1.85 Å. Both Al(1)-O(3) bond lengths are 1.94 Å. Both Al(1)-O(5) bond lengths are 1.96 Å. In the second Al site, Al(2) is bonded to one O(11), one O(14), one O(15), one O(4), one O(6), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Al(4)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. The Al(2)-O(11) bond length is 1.89 Å. The Al(2)-O(14) bond length is 1.92 Å. The Al(2)-O(15) bond length is 1.93 Å. The Al(2)-O(4) bond length is 1.98 Å. The Al(2)-O(6) bond length is 1.94 Å. The Al(2)-O(7) bond length is 1.93 Å. In the third Al site, Al(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(3)-O(1) bond length is 1.94 Å. The Al(3)-O(2) bond length is 1.98 Å. The Al(3)-O(3) bond length is 1.93 Å. The Al(3)-O(5) bond length is 1.99 Å. The Al(3)-O(8) bond length is 1.84 Å. The Al(3)-O(9) bond length is 2.00 Å. In the fourth Al site, Al(4) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(4)-O(4) bond length is 1.96 Å. The Al(4)-O(9) bond length is 1.94 Å. Both Al(4)-O(5) bond lengths are 2.01 Å. Both Al(4)-O(7) bond lengths are 1.84 Å. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(18) atom to form AlO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, edges with two equivalent Al(5)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. The Al(5)-O(10) bond length is 1.98 Å. The Al(5)-O(12) bond length is 1.97 Å. The Al(5)-O(13) bond length is 1.97 Å. The Al(5)-O(16) bond length is 1.86 Å. The Al(5)-O(17) bond length is 1.99 Å. The Al(5)-O(18) bond length is 1.86 Å. In the sixth Al site, Al(6) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(13) atoms to form AlO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The Al(6)-O(10) bond length is 1.92 Å. The Al(6)-O(15) bond length is 1.99 Å. Both Al(6)-O(11) bond lengths are 1.84 Å. Both Al(6)-O(13) bond lengths are 1.98 Å. In the seventh Al site, Al(7) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(16) atoms to form AlO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. The Al(7)-O(12) bond length is 1.98 Å. The Al(7)-O(17) bond length is 1.99 Å. Both Al(7)-O(13) bond lengths are 1.95 Å. Both Al(7)-O(16) bond lengths are 1.86 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Al(3) atoms to form distorted OAl2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Al3Fe trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, corners with two equivalent O(9)Al3Fe trigonal pyramids,  an edgeedge with one O(2)Al3Fe trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), one Al(1), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(9)Al3Fe trigonal pyramids,  an edgeedge with one O(1)Al2Fe2 trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(3) atom to form distorted OAl2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Al2Fe2 trigonal pyramid,  a cornercorner with one O(3)Al2Fe2 trigonal pyramid,  a cornercorner with one O(12)Al3Fe trigonal pyramid,  a cornercorner with one O(9)Al3Fe trigonal pyramid,  an edgeedge with one O(1)Al2Fe2 trigonal pyramid,  an edgeedge with one O(3)Al2Fe2 trigonal pyramid, and  an edgeedge with one O(2)Al3Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Al(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Al(1), one Al(3), and one Al(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Al(2), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the ninth O site, O(9) is bonded to one Fe(5), one Al(4), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(1)Al2Fe2 trigonal pyramids, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, and corners with two equivalent O(2)Al3Fe trigonal pyramids. In the tenth O site, O(10) is bonded to one Fe(4), one Al(6), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6), one Al(2), and one Al(6) atom. In the twelfth O site, O(12) is bonded to one Fe(1), one Al(7), and two equivalent Al(5) atoms to form distorted OAl3Fe trigonal pyramids that share  a cornercorner with one O(1)Al2Fe2 trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids,  an edgeedge with one O(10)Al3Fe tetrahedra, and edges with two equivalent O(13)Al3Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Fe(4), one Al(5), one Al(6), and one Al(7) atom to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Al(2) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(6), and two equivalent Al(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(2), one Al(5), and one Al(7) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(7), and two equivalent Al(5) atoms. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Al(5) atoms.