Th4Fe13Sn5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Sn(2), and six equivalent Sn(1) atoms. In the second Th site, Th(2) is bonded in a 17-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), one Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(4), three equivalent Fe(2), four equivalent Fe(3), and one Sn(1) atom. In the third Fe site, Fe(2) is bonded in a 13-coordinate geometry to one Th(1), two equivalent Th(2), one Fe(2), one Fe(4), two equivalent Fe(3), three equivalent Fe(1), and three equivalent Sn(1) atoms. In the fourth Fe site, Fe(3) is bonded to two equivalent Th(2), one Fe(4), two equivalent Fe(2), three equivalent Fe(3), and four equivalent Fe(1) atoms to form FeTh2Fe10 cuboctahedra that share  a cornercorner with one Fe(4)Fe12 cuboctahedra, corners with three equivalent Fe(3)Th2Fe10 cuboctahedra, corners with two equivalent Sn(2)Th6 octahedra, faces with two equivalent Fe(4)Fe12 cuboctahedra, and faces with seven equivalent Fe(3)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), three equivalent Th(1), one Fe(1), and three equivalent Fe(2) atoms. In the second Sn site, Sn(2) is bonded to two equivalent Th(2) and four equivalent Th(1) atoms to form SnTh6 octahedra that share corners with eight equivalent Fe(3)Th2Fe10 cuboctahedra and corners with four equivalent Sn(2)Th6 octahedra. The corner-sharing octahedral tilt angles are 41°.
Th4Fe13Sn5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Sn(2), and six equivalent Sn(1) atoms. Both Th(1)-Fe(2) bond lengths are 3.88 Å. Both Th(1)-Sn(2) bond lengths are 3.11 Å. There are two shorter (3.18 Å) and four longer (3.31 Å) Th(1)-Sn(1) bond lengths. In the second Th site, Th(2) is bonded in a 17-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), one Sn(2), and four equivalent Sn(1) atoms. All Th(2)-Fe(1) bond lengths are 3.31 Å. All Th(2)-Fe(2) bond lengths are 3.29 Å. All Th(2)-Fe(3) bond lengths are 3.16 Å. The Th(2)-Sn(2) bond length is 3.43 Å. All Th(2)-Sn(1) bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe(4)-Fe(1) bond lengths are 2.42 Å. All Fe(4)-Fe(2) bond lengths are 2.61 Å. All Fe(4)-Fe(3) bond lengths are 2.48 Å. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(4), three equivalent Fe(2), four equivalent Fe(3), and one Sn(1) atom. The Fe(1)-Fe(1) bond length is 2.57 Å. There is one shorter (2.49 Å) and two longer (2.66 Å) Fe(1)-Fe(2) bond lengths. There are two shorter (2.48 Å) and two longer (2.57 Å) Fe(1)-Fe(3) bond lengths. The Fe(1)-Sn(1) bond length is 2.58 Å. In the third Fe site, Fe(2) is bonded in a 13-coordinate geometry to one Th(1), two equivalent Th(2), one Fe(2), one Fe(4), two equivalent Fe(3), three equivalent Fe(1), and three equivalent Sn(1) atoms. The Fe(2)-Fe(2) bond length is 2.90 Å. Both Fe(2)-Fe(3) bond lengths are 2.62 Å. There are two shorter (2.79 Å) and one longer (3.15 Å) Fe(2)-Sn(1) bond length. In the fourth Fe site, Fe(3) is bonded to two equivalent Th(2), one Fe(4), two equivalent Fe(2), three equivalent Fe(3), and four equivalent Fe(1) atoms to form FeTh2Fe10 cuboctahedra that share  a cornercorner with one Fe(4)Fe12 cuboctahedra, corners with three equivalent Fe(3)Th2Fe10 cuboctahedra, corners with two equivalent Sn(2)Th6 octahedra, faces with two equivalent Fe(4)Fe12 cuboctahedra, and faces with seven equivalent Fe(3)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.53 Å) and one longer (2.63 Å) Fe(3)-Fe(3) bond length. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), three equivalent Th(1), one Fe(1), and three equivalent Fe(2) atoms. In the second Sn site, Sn(2) is bonded to two equivalent Th(2) and four equivalent Th(1) atoms to form SnTh6 octahedra that share corners with eight equivalent Fe(3)Th2Fe10 cuboctahedra and corners with four equivalent Sn(2)Th6 octahedra. The corner-sharing octahedral tilt angles are 41°.