PuFeAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 16-coordinate geometry to one Pu(1), three equivalent Pu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Pu site, Pu(2) is bonded in a 16-coordinate geometry to one Pu(2); three Pu(1,1); one Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Pu site, Pu(2) is bonded in a 16-coordinate geometry to one Pu(2), three equivalent Pu(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Pu site, Pu(1) is bonded in a 16-coordinate geometry to one Pu(1), three equivalent Pu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two Pu(2,2); four Pu(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted FePu6Al6 cuboctahedra that share corners with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Pu6Al6 cuboctahedra, edges with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Pu6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Pu(1); four Pu(2,2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Pu6Al6 cuboctahedra, faces with two equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Pu(1); four Pu(2,2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Pu6Al6 cuboctahedra, faces with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Pu6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Pu(1,1); three equivalent Pu(2); one Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms to form distorted AlPu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Pu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Pu6Al6 cuboctahedra, faces with six equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Pu6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two Pu(2,2); four Pu(1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlPu6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Pu6Al6 cuboctahedra, faces with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra.
PuFeAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 16-coordinate geometry to one Pu(1), three equivalent Pu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. The Pu(1)-Pu(1) bond length is 3.52 Å. There is one shorter (3.09 Å) and two longer (3.32 Å) Pu(1)-Pu(2) bond lengths. The Pu(1)-Fe(3) bond length is 2.99 Å. Both Pu(1)-Fe(1) bond lengths are 3.24 Å. Both Pu(1)-Fe(2) bond lengths are 2.94 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pu(1)-Al(1) bond length. There are two shorter (3.14 Å) and two longer (3.18 Å) Pu(1)-Al(2) bond lengths. In the second Pu site, Pu(2) is bonded in a 16-coordinate geometry to one Pu(2); three Pu(1,1); one Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. The Pu(2)-Pu(2) bond length is 2.92 Å. Both Pu(2)-Pu(1) bond lengths are 3.32 Å. The Pu(2)-Fe(1) bond length is 3.23 Å. Both Pu(2)-Fe(3) bond lengths are 3.09 Å. There are two shorter (2.96 Å) and two longer (3.04 Å) Pu(2)-Fe(2) bond lengths. Both Pu(2)-Al(2) bond lengths are 3.17 Å. There is one shorter (3.03 Å) and two longer (3.18 Å) Pu(2)-Al(1) bond lengths. In the third Pu site, Pu(2) is bonded in a 16-coordinate geometry to one Pu(2), three equivalent Pu(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Al(2), and three equivalent Al(1) atoms. There is one shorter (3.09 Å) and two longer (3.32 Å) Pu(2)-Pu(1) bond lengths. The Pu(2)-Fe(1) bond length is 3.23 Å. Both Pu(2)-Fe(3) bond lengths are 3.09 Å. There are two shorter (2.96 Å) and two longer (3.04 Å) Pu(2)-Fe(2) bond lengths. Both Pu(2)-Al(2) bond lengths are 3.17 Å. There is one shorter (3.03 Å) and two longer (3.18 Å) Pu(2)-Al(1) bond lengths. In the fourth Pu site, Pu(1) is bonded in a 16-coordinate geometry to one Pu(1), three equivalent Pu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. The Pu(1)-Pu(1) bond length is 3.52 Å. The Pu(1)-Fe(3) bond length is 2.99 Å. Both Pu(1)-Fe(1) bond lengths are 3.24 Å. Both Pu(1)-Fe(2) bond lengths are 2.94 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pu(1)-Al(1) bond length. There are two shorter (3.14 Å) and two longer (3.18 Å) Pu(1)-Al(2) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two Pu(2,2); four Pu(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted FePu6Al6 cuboctahedra that share corners with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Pu6Al6 cuboctahedra, edges with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Pu6Al4Fe2 cuboctahedra. Both Fe(1)-Al(1) bond lengths are 2.58 Å. There are two shorter (2.59 Å) and two longer (2.66 Å) Fe(1)-Al(2) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent Pu(1); four Pu(2,2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Pu6Al6 cuboctahedra, faces with two equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra. There is one shorter (2.67 Å) and one longer (2.78 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.60 Å) and one longer (2.64 Å) Fe(2)-Fe(3) bond length. Both Fe(2)-Al(1) bond lengths are 2.59 Å. In the third Fe site, Fe(3) is bonded to two equivalent Pu(1); four Pu(2,2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Pu6Al6 cuboctahedra, faces with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Pu6Al2Fe4 cuboctahedra. Both Fe(3)-Al(1) bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Pu(1,1); three equivalent Pu(2); one Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms to form distorted AlPu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Pu6Al6 cuboctahedra, corners with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Pu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Pu6Al6 cuboctahedra, faces with six equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Pu6Al4Fe2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.74 Å. In the second Al site, Al(2) is bonded to two Pu(2,2); four Pu(1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlPu6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Pu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Pu6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Pu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Pu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Pu6Al6 cuboctahedra, faces with four equivalent Al(2)Pu6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Pu6Al2Fe4 cuboctahedra. There is one shorter (2.67 Å) and one longer (2.78 Å) Al(2)-Al(2) bond length.