TmFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 16-coordinate geometry to one Tm(1), three equivalent Tm(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Tm site, Tm(2) is bonded in a 12-coordinate geometry to three equivalent Tm(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Tm(1), three equivalent Tm(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tm6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tm6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTm6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tm6Fe6 cuboctahedra, edges with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra.
TmFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 16-coordinate geometry to one Tm(1), three equivalent Tm(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. The Tm(1)-Tm(1) bond length is 3.15 Å. There is one shorter (3.22 Å) and two longer (3.25 Å) Tm(1)-Tm(2) bond lengths. There is one shorter (3.07 Å) and two longer (3.14 Å) Tm(1)-Fe(1) bond lengths. There are two shorter (3.08 Å) and two longer (3.12 Å) Tm(1)-Fe(2) bond lengths. The Tm(1)-Al(3) bond length is 3.10 Å. Both Tm(1)-Al(1) bond lengths are 3.09 Å. Both Tm(1)-Al(2) bond lengths are 3.11 Å. In the second Tm site, Tm(2) is bonded in a 12-coordinate geometry to three equivalent Tm(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Tm(2)-Fe(2) bond lengths are 3.00 Å. There are two shorter (3.08 Å) and one longer (3.22 Å) Tm(2)-Fe(1) bond length. The Tm(2)-Al(1) bond length is 3.02 Å. Both Tm(2)-Al(3) bond lengths are 3.15 Å. There are two shorter (3.14 Å) and two longer (3.18 Å) Tm(2)-Al(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Tm(1), three equivalent Tm(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tm6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra. Both Fe(1)-Fe(2) bond lengths are 2.52 Å. The Fe(1)-Al(1) bond length is 2.58 Å. The Fe(1)-Al(3) bond length is 2.66 Å. Both Fe(1)-Al(2) bond lengths are 2.70 Å. In the second Fe site, Fe(2) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tm6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. There is one shorter (2.65 Å) and one longer (2.68 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.62 Å) and one longer (2.72 Å) Fe(2)-Al(1) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTm6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tm6Fe6 cuboctahedra, edges with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. There is one shorter (2.61 Å) and one longer (2.71 Å) Al(2)-Al(2) bond length. There is one shorter (2.63 Å) and one longer (2.71 Å) Al(2)-Al(3) bond length. In the third Al site, Al(3) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra.