Li6Cu8Al13 is sigma phase CrFe, different elements used to distinguish Wyckoff positions-derived structured and crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(3), four equivalent Cu(1), two equivalent Al(2), two equivalent Al(4), and four equivalent Al(3) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to one Li(3), four equivalent Cu(1), one Al(3), two equivalent Al(1), two equivalent Al(4), and four equivalent Al(2) atoms. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Cu(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Cu(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cu(1), one Al(3), one Al(4), one Al(5), two equivalent Al(1), and two equivalent Al(2) atoms. There are five inequivalent Al sites. In the first Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Al site, Al(5) is bonded in a 20-coordinate geometry to eight equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. In the third Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(5) atoms. In the fourth Al site, Al(2) is bonded in a 11-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Cu(1), one Al(2), one Al(4), one Al(5), and two equivalent Al(1) atoms. In the fifth Al site, Al(3) is bonded in a 14-coordinate geometry to one Li(2), two equivalent Li(3), four equivalent Li(1), four equivalent Cu(1), one Al(3), and two equivalent Al(4) atoms.
Li6Cu8Al13 is sigma phase CrFe, different elements used to distinguish Wyckoff positions-derived structured and crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(3), four equivalent Cu(1), two equivalent Al(2), two equivalent Al(4), and four equivalent Al(3) atoms. The Li(1)-Li(1) bond length is 2.99 Å. Both Li(1)-Li(3) bond lengths are 2.69 Å. All Li(1)-Cu(1) bond lengths are 2.87 Å. Both Li(1)-Al(2) bond lengths are 2.97 Å. Both Li(1)-Al(4) bond lengths are 2.89 Å. All Li(1)-Al(3) bond lengths are 3.18 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to one Li(3), four equivalent Cu(1), one Al(3), two equivalent Al(1), two equivalent Al(4), and four equivalent Al(2) atoms. The Li(2)-Li(3) bond length is 2.55 Å. All Li(2)-Cu(1) bond lengths are 2.81 Å. The Li(2)-Al(3) bond length is 2.57 Å. Both Li(2)-Al(1) bond lengths are 2.72 Å. Both Li(2)-Al(4) bond lengths are 2.86 Å. All Li(2)-Al(2) bond lengths are 3.02 Å. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Cu(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. All Li(3)-Cu(1) bond lengths are 2.84 Å. Both Li(3)-Al(1) bond lengths are 3.13 Å. Both Li(3)-Al(3) bond lengths are 2.87 Å. All Li(3)-Al(2) bond lengths are 3.25 Å. Cu(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cu(1), one Al(3), one Al(4), one Al(5), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.47 Å) and one longer (2.49 Å) Cu(1)-Cu(1) bond length. The Cu(1)-Al(3) bond length is 2.72 Å. The Cu(1)-Al(4) bond length is 2.45 Å. The Cu(1)-Al(5) bond length is 3.34 Å. There is one shorter (2.51 Å) and one longer (2.55 Å) Cu(1)-Al(1) bond length. There is one shorter (2.60 Å) and one longer (2.76 Å) Cu(1)-Al(2) bond length. There are five inequivalent Al sites. In the first Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Al(4)-Al(2) bond lengths are 2.79 Å. Both Al(4)-Al(3) bond lengths are 2.73 Å. In the second Al site, Al(5) is bonded in a 20-coordinate geometry to eight equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. All Al(5)-Al(2) bond lengths are 3.11 Å. All Al(5)-Al(1) bond lengths are 3.13 Å. In the third Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(5) atoms. Both Al(1)-Al(2) bond lengths are 2.75 Å. In the fourth Al site, Al(2) is bonded in a 11-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Cu(1), one Al(2), one Al(4), one Al(5), and two equivalent Al(1) atoms. The Al(2)-Al(2) bond length is 2.82 Å. In the fifth Al site, Al(3) is bonded in a 14-coordinate geometry to one Li(2), two equivalent Li(3), four equivalent Li(1), four equivalent Cu(1), one Al(3), and two equivalent Al(4) atoms. The Al(3)-Al(3) bond length is 2.64 Å.