TbFeAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 16-coordinate geometry to one Tb(1), three equivalent Tb(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 Tb site, Tb(2) is bonded in a 12-coordinate geometry to three equivalent Tb(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 Tb(1), three equivalent Tb(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tb6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tb6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tb6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tb6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTb6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tb6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tb6Fe6 cuboctahedra, edges with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tb6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tb6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tb6Fe6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tb6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tb6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Fe2 cuboctahedra.
TbFeAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 16-coordinate geometry to one Tb(1), three equivalent Tb(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. The Tb(1)-Tb(1) bond length is 3.19 Å. There is one shorter (3.26 Å) and two longer (3.30 Å) Tb(1)-Tb(2) bond lengths. There is one shorter (3.11 Å) and two longer (3.20 Å) Tb(1)-Fe(1) bond lengths. There are two shorter (3.13 Å) and two longer (3.17 Å) Tb(1)-Fe(2) bond lengths. The Tb(1)-Al(3) bond length is 3.14 Å. Both Tb(1)-Al(1) bond lengths are 3.14 Å. Both Tb(1)-Al(2) bond lengths are 3.14 Å. In the second Tb site, Tb(2) is bonded in a 12-coordinate geometry to three equivalent Tb(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Tb(2)-Fe(2) bond lengths are 3.04 Å. There are two shorter (3.13 Å) and one longer (3.28 Å) Tb(2)-Fe(1) bond length. The Tb(2)-Al(1) bond length is 3.06 Å. Both Tb(2)-Al(3) bond lengths are 3.20 Å. There are two shorter (3.19 Å) and two longer (3.24 Å) Tb(2)-Al(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Tb(1), three equivalent Tb(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tb6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tb6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tb6Al4Fe2 cuboctahedra. Both Fe(1)-Fe(2) bond lengths are 2.53 Å. The Fe(1)-Al(1) bond length is 2.59 Å. The Fe(1)-Al(3) bond length is 2.70 Å. Both Fe(1)-Al(2) bond lengths are 2.74 Å. In the second Fe site, Fe(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tb6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra. There is one shorter (2.66 Å) and one longer (2.76 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.63 Å) and one longer (2.80 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 Tb(2), four equivalent Tb(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTb6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tb6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tb6Fe6 cuboctahedra, edges with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tb6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tb6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tb6Fe6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra. There is one shorter (2.64 Å) and one longer (2.78 Å) Al(2)-Al(2) bond length. There is one shorter (2.66 Å) and one longer (2.78 Å) Al(2)-Al(3) bond length. In the third Al site, Al(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tb6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tb6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tb6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tb6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tb6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tb6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Fe2 cuboctahedra.