TbNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 12-coordinate geometry to three equivalent Tb(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Tb site, Tb(2) is bonded in a 16-coordinate geometry to one Tb(2), three equivalent Tb(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Al(1), and four equivalent Al(2) atoms to form NiTb6Al6 cuboctahedra that share corners with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with eight equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Tb6Al6 cuboctahedra, edges with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Ni(1)Tb6Al6 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, and faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Tb6Al6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Tb6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Tb(1), three equivalent Tb(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlTb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Tb6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Tb6Al6 cuboctahedra, faces with six equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, corners with six equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Tb6Al6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra.
TbNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 12-coordinate geometry to three equivalent Tb(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Tb(1)-Tb(2) bond length. The Tb(1)-Ni(3) bond length is 2.92 Å. Both Tb(1)-Ni(1) bond lengths are 3.20 Å. Both Tb(1)-Ni(2) bond lengths are 2.93 Å. There are two shorter (3.11 Å) and one longer (3.13 Å) Tb(1)-Al(1) bond length. There are two shorter (3.16 Å) and two longer (3.19 Å) Tb(1)-Al(2) bond lengths. In the second Tb site, Tb(2) is bonded in a 16-coordinate geometry to one Tb(2), three equivalent Tb(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. The Tb(2)-Tb(2) bond length is 2.96 Å. The Tb(2)-Ni(1) bond length is 3.12 Å. Both Tb(2)-Ni(3) bond lengths are 3.07 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Tb(2)-Ni(2) bond lengths. Both Tb(2)-Al(2) bond lengths are 3.14 Å. There is one shorter (3.04 Å) and two longer (3.17 Å) Tb(2)-Al(1) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Al(1), and four equivalent Al(2) atoms to form NiTb6Al6 cuboctahedra that share corners with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with eight equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Tb6Al6 cuboctahedra, edges with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra. Both Ni(1)-Al(1) bond lengths are 2.68 Å. There are two shorter (2.61 Å) and two longer (2.71 Å) Ni(1)-Al(2) bond lengths. In the second Ni site, Ni(2) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Ni(1)Tb6Al6 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, and faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra. There is one shorter (2.67 Å) and one longer (2.70 Å) Ni(2)-Ni(2) bond length. Both Ni(2)-Ni(3) bond lengths are 2.66 Å. Both Ni(2)-Al(1) bond lengths are 2.54 Å. In the third Ni site, Ni(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Tb6Al6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Tb6Al2Ni4 cuboctahedra. Both Ni(3)-Al(1) bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Tb(1), three equivalent Tb(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlTb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Tb6Al6 cuboctahedra, corners with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Tb6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Tb6Al6 cuboctahedra, faces with six equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.72 Å. In the second Al site, Al(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, corners with six equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(2)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(3)Tb6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Tb6Al6 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Tb6Al2Ni4 cuboctahedra. There is one shorter (2.65 Å) and one longer (2.73 Å) Al(2)-Al(2) bond length.