ScNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to three equivalent Sc(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 Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(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 Sc(2), four equivalent Sc(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiSc6Al6 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Sc6Al6 cuboctahedra, edges with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), four equivalent Sc(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Sc6Al6 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Ni2 cuboctahedra, faces with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra.
ScNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to three equivalent Sc(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. All Sc(1)-Sc(2) bond lengths are 3.13 Å. The Sc(1)-Ni(3) bond length is 2.82 Å. Both Sc(1)-Ni(1) bond lengths are 3.08 Å. Both Sc(1)-Ni(2) bond lengths are 2.82 Å. There are two shorter (2.99 Å) and one longer (3.03 Å) Sc(1)-Al(1) bond length. There are two shorter (3.03 Å) and two longer (3.07 Å) Sc(1)-Al(2) bond lengths. In the second Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. The Sc(2)-Sc(2) bond length is 2.86 Å. The Sc(2)-Ni(1) bond length is 3.03 Å. Both Sc(2)-Ni(3) bond lengths are 2.96 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Sc(2)-Ni(2) bond lengths. Both Sc(2)-Al(2) bond lengths are 3.03 Å. There is one shorter (2.91 Å) and two longer (3.05 Å) Sc(2)-Al(1) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiSc6Al6 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Sc6Al6 cuboctahedra, edges with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra. Both Ni(1)-Al(1) bond lengths are 2.58 Å. There are two shorter (2.51 Å) and two longer (2.61 Å) Ni(1)-Al(2) bond lengths. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms. There is one shorter (2.49 Å) and one longer (2.68 Å) Ni(2)-Ni(2) bond length. There is one shorter (2.49 Å) and one longer (2.63 Å) Ni(2)-Ni(3) bond length. Both Ni(2)-Al(1) bond lengths are 2.46 Å. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), four equivalent Sc(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. Both Ni(3)-Al(1) bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Sc6Al6 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Ni2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.67 Å. In the second Al site, Al(2) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Ni2 cuboctahedra, faces with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. There is one shorter (2.53 Å) and one longer (2.65 Å) Al(2)-Al(2) bond length.