La12Fe2I17 crystallizes in the triclinic P-1 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded to one Fe(1), one I(3), one I(5), one I(6), and two equivalent I(7) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second La site, La(2) is bonded to one Fe(1), one I(2), one I(4), one I(5), and two equivalent I(6) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third La site, La(3) is bonded to one Fe(1), one I(1), one I(4), one I(9), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth La site, La(4) is bonded in a 6-coordinate geometry to one Fe(1), one I(4), one I(5), one I(6), one I(8), and one I(9) atom. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one Fe(1), one I(2), one I(3), one I(4), one I(7), and one I(8) atom. In the sixth La site, La(6) is bonded to one Fe(1), one I(3), one I(7), one I(8), and two equivalent I(1) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Fe(1) is bonded in an octahedral geometry to one La(1), one La(2), one La(3), one La(4), one La(5), and one La(6) atom. There are nine inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one La(3) and two equivalent La(6) atoms. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one La(5), and two equivalent La(3) atoms. In the third I site, I(3) is bonded in a distorted T-shaped geometry to one La(1), one La(5), and one La(6) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one La(2), one La(3), one La(4), and one La(5) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one La(1), one La(2), and one La(4) atom. In the sixth I site, I(6) is bonded in a rectangular see-saw-like geometry to one La(1), one La(4), and two equivalent La(2) atoms. In the seventh I site, I(7) is bonded in a rectangular see-saw-like geometry to one La(5), one La(6), and two equivalent La(1) atoms. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one La(4), one La(5), and one La(6) atom. In the ninth I site, I(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(3) and two equivalent La(4) atoms.
La12Fe2I17 crystallizes in the triclinic P-1 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded to one Fe(1), one I(3), one I(5), one I(6), and two equivalent I(7) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 5°. The La(1)-Fe(1) bond length is 2.87 Å. The La(1)-I(3) bond length is 3.46 Å. The La(1)-I(5) bond length is 3.19 Å. The La(1)-I(6) bond length is 3.33 Å. There is one shorter (3.32 Å) and one longer (3.33 Å) La(1)-I(7) bond length. In the second La site, La(2) is bonded to one Fe(1), one I(2), one I(4), one I(5), and two equivalent I(6) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 5°. The La(2)-Fe(1) bond length is 2.92 Å. The La(2)-I(2) bond length is 3.30 Å. The La(2)-I(4) bond length is 3.27 Å. The La(2)-I(5) bond length is 3.44 Å. There is one shorter (3.35 Å) and one longer (3.38 Å) La(2)-I(6) bond length. In the third La site, La(3) is bonded to one Fe(1), one I(1), one I(4), one I(9), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The La(3)-Fe(1) bond length is 3.07 Å. The La(3)-I(1) bond length is 3.38 Å. The La(3)-I(4) bond length is 3.48 Å. The La(3)-I(9) bond length is 3.34 Å. There is one shorter (3.33 Å) and one longer (3.34 Å) La(3)-I(2) bond length. In the fourth La site, La(4) is bonded in a 6-coordinate geometry to one Fe(1), one I(4), one I(5), one I(6), one I(8), and one I(9) atom. The La(4)-Fe(1) bond length is 2.38 Å. The La(4)-I(4) bond length is 3.65 Å. The La(4)-I(5) bond length is 3.33 Å. The La(4)-I(6) bond length is 3.38 Å. The La(4)-I(8) bond length is 3.27 Å. The La(4)-I(9) bond length is 3.36 Å. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one Fe(1), one I(2), one I(3), one I(4), one I(7), and one I(8) atom. The La(5)-Fe(1) bond length is 2.55 Å. The La(5)-I(2) bond length is 3.31 Å. The La(5)-I(3) bond length is 3.30 Å. The La(5)-I(4) bond length is 3.35 Å. The La(5)-I(7) bond length is 3.38 Å. The La(5)-I(8) bond length is 3.70 Å. In the sixth La site, La(6) is bonded to one Fe(1), one I(3), one I(7), one I(8), and two equivalent I(1) atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The La(6)-Fe(1) bond length is 2.92 Å. The La(6)-I(3) bond length is 3.23 Å. The La(6)-I(7) bond length is 3.39 Å. The La(6)-I(8) bond length is 3.21 Å. There is one shorter (3.22 Å) and one longer (3.51 Å) La(6)-I(1) bond length. Fe(1) is bonded in an octahedral geometry to one La(1), one La(2), one La(3), one La(4), one La(5), and one La(6) atom. There are nine inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one La(3) and two equivalent La(6) atoms. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one La(5), and two equivalent La(3) atoms. In the third I site, I(3) is bonded in a distorted T-shaped geometry to one La(1), one La(5), and one La(6) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one La(2), one La(3), one La(4), and one La(5) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one La(1), one La(2), and one La(4) atom. In the sixth I site, I(6) is bonded in a rectangular see-saw-like geometry to one La(1), one La(4), and two equivalent La(2) atoms. In the seventh I site, I(7) is bonded in a rectangular see-saw-like geometry to one La(5), one La(6), and two equivalent La(1) atoms. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one La(4), one La(5), and one La(6) atom. In the ninth I site, I(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(3) and two equivalent La(4) atoms.