Li12Cu11As12 crystallizes in the trigonal P3m1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent Cu(5), three equivalent As(5), and three equivalent As(9) atoms. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to three equivalent Cu(2), three equivalent Cu(6), three equivalent As(10), and three equivalent As(6) atoms. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to three equivalent Cu(3), three equivalent Cu(7), three equivalent As(11), and three equivalent As(7) atoms. In the fourth Li site, Li(4) is bonded in a 12-coordinate geometry to three equivalent Cu(4), three equivalent Cu(8), three equivalent As(12), and three equivalent As(8) atoms. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent Cu(1), three equivalent As(4), and three equivalent As(9) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent Cu(2), three equivalent Cu(9), three equivalent As(1), and three equivalent As(10) atoms. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent Cu(10), three equivalent Cu(3), three equivalent As(11), and three equivalent As(2) atoms. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to three equivalent Cu(11), three equivalent Cu(4), three equivalent As(12), and three equivalent As(3) atoms. In the ninth Li site, Li(9) is bonded in a 12-coordinate geometry to three equivalent Cu(5), three equivalent Cu(9), three equivalent As(1), and three equivalent As(5) atoms. In the tenth Li site, Li(10) is bonded in a 12-coordinate geometry to three equivalent Cu(10), three equivalent Cu(6), three equivalent As(2), and three equivalent As(6) atoms. In the eleventh Li site, Li(11) is bonded in a 12-coordinate geometry to three equivalent Cu(11), three equivalent Cu(7), three equivalent As(3), and three equivalent As(7) atoms. In the twelfth Li site, Li(12) is bonded in a 9-coordinate geometry to three equivalent Cu(8), three equivalent As(4), and three equivalent As(8) atoms. There are eleven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(5), one As(5), and three equivalent As(9) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Li(2), three equivalent Li(6), one As(6), and three equivalent As(10) atoms. In the third Cu site, Cu(3) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Li(7), one As(7), and three equivalent As(11) atoms. In the fourth Cu site, Cu(4) is bonded in a 10-coordinate geometry to three equivalent Li(4), three equivalent Li(8), one As(8), and three equivalent As(12) atoms. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(9), and three equivalent As(5) atoms. In the sixth Cu site, Cu(6) is bonded in a 9-coordinate geometry to three equivalent Li(10), three equivalent Li(2), and three equivalent As(6) atoms. In the seventh Cu site, Cu(7) is bonded in a 9-coordinate geometry to three equivalent Li(11), three equivalent Li(3), and three equivalent As(7) atoms. In the eighth Cu site, Cu(8) is bonded in a 10-coordinate geometry to three equivalent Li(12), three equivalent Li(4), one As(4), and three equivalent As(8) atoms. In the ninth Cu site, Cu(9) is bonded in a 10-coordinate geometry to three equivalent Li(6), three equivalent Li(9), one As(5), and three equivalent As(1) atoms. In the tenth Cu site, Cu(10) is bonded in a 10-coordinate geometry to three equivalent Li(10), three equivalent Li(7), one As(6), and three equivalent As(2) atoms. In the eleventh Cu site, Cu(11) is bonded in a 10-coordinate geometry to three equivalent Li(11), three equivalent Li(8), one As(7), and three equivalent As(3) atoms. There are twelve inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to three equivalent Li(6), three equivalent Li(9), three equivalent Cu(9), and one As(10) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to three equivalent Li(10), three equivalent Li(7), and three equivalent Cu(10) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to three equivalent Li(11), three equivalent Li(8), three equivalent Cu(11), and one As(12) atom. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to three equivalent Li(12), three equivalent Li(5), one Cu(8), and one As(9) atom. In the fifth As site, As(5) is bonded in a 11-coordinate geometry to three equivalent Li(1), three equivalent Li(9), one Cu(1), one Cu(9), and three equivalent Cu(5) atoms. In the sixth As site, As(6) is bonded in a 11-coordinate geometry to three equivalent Li(10), three equivalent Li(2), one Cu(10), one Cu(2), and three equivalent Cu(6) atoms. In the seventh As site, As(7) is bonded in a 11-coordinate geometry to three equivalent Li(11), three equivalent Li(3), one Cu(11), one Cu(3), and three equivalent Cu(7) atoms. In the eighth As site, As(8) is bonded in a 10-coordinate geometry to three equivalent Li(12), three equivalent Li(4), one Cu(4), and three equivalent Cu(8) atoms. In the ninth As site, As(9) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(5), three equivalent Cu(1), and one As(4) atom. In the tenth As site, As(10) is bonded in a 10-coordinate geometry to three equivalent Li(2), three equivalent Li(6), three equivalent Cu(2), and one As(1) atom. In the eleventh As site, As(11) is bonded in a 6-coordinate geometry to three equivalent Li(3), three equivalent Li(7), and three equivalent Cu(3) atoms. In the twelfth As site, As(12) is bonded in a 10-coordinate geometry to three equivalent Li(4), three equivalent Li(8), three equivalent Cu(4), and one As(3) atom.
Li12Cu11As12 crystallizes in the trigonal P3m1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent Cu(5), three equivalent As(5), and three equivalent As(9) atoms. All Li(1)-Cu(1) bond lengths are 2.66 Å. All Li(1)-Cu(5) bond lengths are 2.82 Å. All Li(1)-As(5) bond lengths are 2.75 Å. All Li(1)-As(9) bond lengths are 3.03 Å. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to three equivalent Cu(2), three equivalent Cu(6), three equivalent As(10), and three equivalent As(6) atoms. All Li(2)-Cu(2) bond lengths are 2.65 Å. All Li(2)-Cu(6) bond lengths are 2.80 Å. All Li(2)-As(10) bond lengths are 2.97 Å. All Li(2)-As(6) bond lengths are 2.77 Å. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to three equivalent Cu(3), three equivalent Cu(7), three equivalent As(11), and three equivalent As(7) atoms. All Li(3)-Cu(3) bond lengths are 2.63 Å. All Li(3)-Cu(7) bond lengths are 2.78 Å. All Li(3)-As(11) bond lengths are 2.95 Å. All Li(3)-As(7) bond lengths are 2.76 Å. In the fourth Li site, Li(4) is bonded in a 12-coordinate geometry to three equivalent Cu(4), three equivalent Cu(8), three equivalent As(12), and three equivalent As(8) atoms. All Li(4)-Cu(4) bond lengths are 2.62 Å. All Li(4)-Cu(8) bond lengths are 2.96 Å. All Li(4)-As(12) bond lengths are 2.98 Å. All Li(4)-As(8) bond lengths are 2.71 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent Cu(1), three equivalent As(4), and three equivalent As(9) atoms. All Li(5)-Cu(1) bond lengths are 3.01 Å. All Li(5)-As(4) bond lengths are 2.67 Å. All Li(5)-As(9) bond lengths are 2.64 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent Cu(2), three equivalent Cu(9), three equivalent As(1), and three equivalent As(10) atoms. All Li(6)-Cu(2) bond lengths are 3.01 Å. All Li(6)-Cu(9) bond lengths are 3.02 Å. All Li(6)-As(1) bond lengths are 2.69 Å. All Li(6)-As(10) bond lengths are 2.68 Å. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent Cu(10), three equivalent Cu(3), three equivalent As(11), and three equivalent As(2) atoms. All Li(7)-Cu(10) bond lengths are 3.02 Å. All Li(7)-Cu(3) bond lengths are 3.01 Å. All Li(7)-As(11) bond lengths are 2.67 Å. All Li(7)-As(2) bond lengths are 2.69 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to three equivalent Cu(11), three equivalent Cu(4), three equivalent As(12), and three equivalent As(3) atoms. All Li(8)-Cu(11) bond lengths are 3.03 Å. All Li(8)-Cu(4) bond lengths are 3.04 Å. All Li(8)-As(12) bond lengths are 2.66 Å. All Li(8)-As(3) bond lengths are 2.69 Å. In the ninth Li site, Li(9) is bonded in a 12-coordinate geometry to three equivalent Cu(5), three equivalent Cu(9), three equivalent As(1), and three equivalent As(5) atoms. All Li(9)-Cu(5) bond lengths are 2.73 Å. All Li(9)-Cu(9) bond lengths are 2.63 Å. All Li(9)-As(1) bond lengths are 2.94 Å. All Li(9)-As(5) bond lengths are 2.81 Å. In the tenth Li site, Li(10) is bonded in a 12-coordinate geometry to three equivalent Cu(10), three equivalent Cu(6), three equivalent As(2), and three equivalent As(6) atoms. All Li(10)-Cu(10) bond lengths are 2.62 Å. All Li(10)-Cu(6) bond lengths are 2.76 Å. All Li(10)-As(2) bond lengths are 2.94 Å. All Li(10)-As(6) bond lengths are 2.80 Å. In the eleventh Li site, Li(11) is bonded in a 12-coordinate geometry to three equivalent Cu(11), three equivalent Cu(7), three equivalent As(3), and three equivalent As(7) atoms. All Li(11)-Cu(11) bond lengths are 2.61 Å. All Li(11)-Cu(7) bond lengths are 2.77 Å. All Li(11)-As(3) bond lengths are 2.93 Å. All Li(11)-As(7) bond lengths are 2.79 Å. In the twelfth Li site, Li(12) is bonded in a 9-coordinate geometry to three equivalent Cu(8), three equivalent As(4), and three equivalent As(8) atoms. All Li(12)-Cu(8) bond lengths are 2.66 Å. All Li(12)-As(4) bond lengths are 2.76 Å. All Li(12)-As(8) bond lengths are 2.90 Å. There are eleven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(5), one As(5), and three equivalent As(9) atoms. The Cu(1)-As(5) bond length is 2.64 Å. All Cu(1)-As(9) bond lengths are 2.45 Å. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Li(2), three equivalent Li(6), one As(6), and three equivalent As(10) atoms. The Cu(2)-As(6) bond length is 2.67 Å. All Cu(2)-As(10) bond lengths are 2.43 Å. In the third Cu site, Cu(3) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Li(7), one As(7), and three equivalent As(11) atoms. The Cu(3)-As(7) bond length is 2.62 Å. All Cu(3)-As(11) bond lengths are 2.43 Å. In the fourth Cu site, Cu(4) is bonded in a 10-coordinate geometry to three equivalent Li(4), three equivalent Li(8), one As(8), and three equivalent As(12) atoms. The Cu(4)-As(8) bond length is 2.48 Å. All Cu(4)-As(12) bond lengths are 2.45 Å. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(9), and three equivalent As(5) atoms. All Cu(5)-As(5) bond lengths are 2.36 Å. In the sixth Cu site, Cu(6) is bonded in a 9-coordinate geometry to three equivalent Li(10), three equivalent Li(2), and three equivalent As(6) atoms. All Cu(6)-As(6) bond lengths are 2.36 Å. In the seventh Cu site, Cu(7) is bonded in a 9-coordinate geometry to three equivalent Li(11), three equivalent Li(3), and three equivalent As(7) atoms. All Cu(7)-As(7) bond lengths are 2.36 Å. In the eighth Cu site, Cu(8) is bonded in a 10-coordinate geometry to three equivalent Li(12), three equivalent Li(4), one As(4), and three equivalent As(8) atoms. The Cu(8)-As(4) bond length is 2.67 Å. All Cu(8)-As(8) bond lengths are 2.40 Å. In the ninth Cu site, Cu(9) is bonded in a 10-coordinate geometry to three equivalent Li(6), three equivalent Li(9), one As(5), and three equivalent As(1) atoms. The Cu(9)-As(5) bond length is 2.69 Å. All Cu(9)-As(1) bond lengths are 2.43 Å. In the tenth Cu site, Cu(10) is bonded in a 10-coordinate geometry to three equivalent Li(10), three equivalent Li(7), one As(6), and three equivalent As(2) atoms. The Cu(10)-As(6) bond length is 2.66 Å. All Cu(10)-As(2) bond lengths are 2.43 Å. In the eleventh Cu site, Cu(11) is bonded in a 10-coordinate geometry to three equivalent Li(11), three equivalent Li(8), one As(7), and three equivalent As(3) atoms. The Cu(11)-As(7) bond length is 2.62 Å. All Cu(11)-As(3) bond lengths are 2.43 Å. There are twelve inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to three equivalent Li(6), three equivalent Li(9), three equivalent Cu(9), and one As(10) atom. The As(1)-As(10) bond length is 2.59 Å. In the second As site, As(2) is bonded in a 6-coordinate geometry to three equivalent Li(10), three equivalent Li(7), and three equivalent Cu(10) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to three equivalent Li(11), three equivalent Li(8), three equivalent Cu(11), and one As(12) atom. The As(3)-As(12) bond length is 2.54 Å. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to three equivalent Li(12), three equivalent Li(5), one Cu(8), and one As(9) atom. The As(4)-As(9) bond length is 2.45 Å. In the fifth As site, As(5) is bonded in a 11-coordinate geometry to three equivalent Li(1), three equivalent Li(9), one Cu(1), one Cu(9), and three equivalent Cu(5) atoms. In the sixth As site, As(6) is bonded in a 11-coordinate geometry to three equivalent Li(10), three equivalent Li(2), one Cu(10), one Cu(2), and three equivalent Cu(6) atoms. In the seventh As site, As(7) is bonded in a 11-coordinate geometry to three equivalent Li(11), three equivalent Li(3), one Cu(11), one Cu(3), and three equivalent Cu(7) atoms. In the eighth As site, As(8) is bonded in a 10-coordinate geometry to three equivalent Li(12), three equivalent Li(4), one Cu(4), and three equivalent Cu(8) atoms. In the ninth As site, As(9) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(5), three equivalent Cu(1), and one As(4) atom. In the tenth As site, As(10) is bonded in a 10-coordinate geometry to three equivalent Li(2), three equivalent Li(6), three equivalent Cu(2), and one As(1) atom. In the eleventh As site, As(11) is bonded in a 6-coordinate geometry to three equivalent Li(3), three equivalent Li(7), and three equivalent Cu(3) atoms. In the twelfth As site, As(12) is bonded in a 10-coordinate geometry to three equivalent Li(4), three equivalent Li(8), three equivalent Cu(4), and one As(3) atom.