AlCuTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); one Cu(3); two equivalent Cu(1); two equivalent Cu(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuTi6Al6 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Ti6Al6 cuboctahedra, edges with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1); four Ti(2,2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. In the third Cu site, Cu(3) is bonded to two equivalent Ti(1); four Ti(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Ti(1); three Ti(2,2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Ti6Al6 cuboctahedra, faces with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra.
AlCuTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); one Cu(3); two equivalent Cu(1); two equivalent Cu(2); three equivalent Al(1); and four equivalent Al(2) atoms. The Ti(1)-Ti(1) bond length is 3.12 Å. There is one shorter (3.01 Å) and two longer (3.11 Å) Ti(1)-Ti(2,2) bond lengths. The Ti(1)-Cu(3) bond length is 2.86 Å. Both Ti(1)-Cu(1) bond lengths are 2.98 Å. Both Ti(1)-Cu(2) bond lengths are 2.85 Å. There are two shorter (2.95 Å) and one longer (2.98 Å) Ti(1)-Al(1) bond length. There are two shorter (2.91 Å) and two longer (2.98 Å) Ti(1)-Al(2) bond lengths. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. The Ti(2)-Ti(2) bond length is 2.93 Å. The Ti(2)-Cu(1) bond length is 2.98 Å. Both Ti(2)-Cu(3) bond lengths are 2.94 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Ti(2)-Cu(2) bond lengths. Both Ti(2)-Al(2) bond lengths are 2.93 Å. There is one shorter (2.88 Å) and two longer (2.97 Å) Ti(2)-Al(1) bond lengths. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. There is one shorter (3.01 Å) and two longer (3.11 Å) Ti(2)-Ti(1) bond lengths. The Ti(2)-Cu(1) bond length is 2.98 Å. Both Ti(2)-Cu(3) bond lengths are 2.94 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Ti(2)-Cu(2) bond lengths. Both Ti(2)-Al(2) bond lengths are 2.93 Å. There is one shorter (2.88 Å) and two longer (2.97 Å) Ti(2)-Al(1) bond lengths. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. The Ti(2)-Ti(2) bond length is 2.93 Å. The Ti(2)-Cu(1) bond length is 2.98 Å. Both Ti(2)-Cu(3) bond lengths are 2.94 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Ti(2)-Cu(2) bond lengths. Both Ti(2)-Al(2) bond lengths are 2.93 Å. There is one shorter (2.88 Å) and two longer (2.97 Å) Ti(2)-Al(1) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuTi6Al6 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Ti6Al6 cuboctahedra, edges with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra. Both Cu(1)-Al(1) bond lengths are 2.52 Å. There are two shorter (2.44 Å) and two longer (2.56 Å) Cu(1)-Al(2) bond lengths. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1); four Ti(2,2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. There is one shorter (2.43 Å) and one longer (2.66 Å) Cu(2)-Cu(2) bond length. There is one shorter (2.41 Å) and one longer (2.58 Å) Cu(2)-Cu(3) bond length. Both Cu(2)-Al(1) bond lengths are 2.45 Å. In the third Cu site, Cu(3) is bonded to two equivalent Ti(1); four Ti(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra. Both Cu(3)-Al(1) bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Ti(1); three Ti(2,2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Ti6Al6 cuboctahedra, faces with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.62 Å. In the second Al site, Al(2) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. There is one shorter (2.48 Å) and one longer (2.61 Å) Al(2)-Al(2) bond length.