Ba2Fe2AlF11 crystallizes in the trigonal P3_2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(6), one F(7), one F(8), two equivalent F(4), and two equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(7), one F(8), and one F(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Al(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-67°. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Al(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. Al(1) is bonded to one F(10), one F(11), one F(3), one F(5), one F(7), and one F(9) atom to form AlF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are eleven inequivalent F sites. In the first F site, F(10) is bonded in a distorted water-like geometry to one Ba(1), one Fe(2), and one Al(1) atom. In the second F site, F(11) is bonded in a distorted single-bond geometry to one Ba(1), one Fe(2), and one Al(1) atom. In the third F site, F(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Fe(1) atom. In the seventh F site, F(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the eighth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the ninth F site, F(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the tenth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Fe(2) atom. In the eleventh F site, F(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one Al(1) atom.
Ba2Fe2AlF11 crystallizes in the trigonal P3_2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(6), one F(7), one F(8), two equivalent F(4), and two equivalent F(5) atoms. The Ba(1)-F(1) bond length is 2.88 Å. The Ba(1)-F(10) bond length is 3.15 Å. The Ba(1)-F(11) bond length is 2.80 Å. The Ba(1)-F(2) bond length is 2.73 Å. The Ba(1)-F(3) bond length is 3.02 Å. The Ba(1)-F(6) bond length is 2.74 Å. The Ba(1)-F(7) bond length is 3.19 Å. The Ba(1)-F(8) bond length is 2.71 Å. There is one shorter (2.86 Å) and one longer (2.98 Å) Ba(1)-F(4) bond length. There is one shorter (2.77 Å) and one longer (3.26 Å) Ba(1)-F(5) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(7), one F(8), and one F(9) atom. The Ba(2)-F(1) bond length is 2.77 Å. The Ba(2)-F(2) bond length is 2.80 Å. The Ba(2)-F(3) bond length is 2.74 Å. The Ba(2)-F(4) bond length is 2.79 Å. The Ba(2)-F(5) bond length is 2.77 Å. The Ba(2)-F(7) bond length is 2.67 Å. The Ba(2)-F(8) bond length is 2.81 Å. The Ba(2)-F(9) bond length is 2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Al(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-67°. The Fe(1)-F(1) bond length is 2.10 Å. The Fe(1)-F(2) bond length is 2.00 Å. The Fe(1)-F(3) bond length is 2.24 Å. The Fe(1)-F(4) bond length is 2.02 Å. The Fe(1)-F(6) bond length is 2.07 Å. The Fe(1)-F(9) bond length is 2.31 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Al(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. The Fe(2)-F(1) bond length is 2.08 Å. The Fe(2)-F(10) bond length is 2.08 Å. The Fe(2)-F(11) bond length is 2.42 Å. The Fe(2)-F(6) bond length is 2.03 Å. The Fe(2)-F(8) bond length is 2.03 Å. The Fe(2)-F(9) bond length is 2.23 Å. Al(1) is bonded to one F(10), one F(11), one F(3), one F(5), one F(7), and one F(9) atom to form AlF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Al(1)-F(10) bond length is 1.86 Å. The Al(1)-F(11) bond length is 1.84 Å. The Al(1)-F(3) bond length is 1.85 Å. The Al(1)-F(5) bond length is 1.83 Å. The Al(1)-F(7) bond length is 1.77 Å. The Al(1)-F(9) bond length is 1.90 Å. There are eleven inequivalent F sites. In the first F site, F(10) is bonded in a distorted water-like geometry to one Ba(1), one Fe(2), and one Al(1) atom. In the second F site, F(11) is bonded in a distorted single-bond geometry to one Ba(1), one Fe(2), and one Al(1) atom. In the third F site, F(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Fe(1) atom. In the seventh F site, F(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Al(1) atom. In the eighth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the ninth F site, F(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. In the tenth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Fe(2) atom. In the eleventh F site, F(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one Al(1) atom.