Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Si(10), one Si(11), one Si(13), one Si(14), one Si(16), one Si(2), one Si(4), one Si(5), and one Si(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Si(1), one Si(12), one Si(15), one Si(3), one Si(6), one Si(7), and one Si(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Si(12), one Si(15), one Si(2), one Si(6), one Si(7), and one Si(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Si(1), one Si(10), one Si(11), one Si(14), one Si(16), one Si(3), one Si(5), and one Si(8) atom. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one Cu(1), one Si(1), one Si(11), one Si(12), one Si(13), one Si(14), one Si(15), one Si(5), one Si(9), and two equivalent Si(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one Si(10), one Si(12), one Si(14), one Si(16), one Si(2), one Si(6), and two equivalent Si(8) atoms. In the seventh Ba site, Ba(7) is bonded in a 10-coordinate geometry to one Si(10), one Si(11), one Si(13), one Si(15), one Si(16), one Si(3), one Si(7), one Si(9), and two equivalent Si(5) atoms. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to one Cu(1), one Si(10), one Si(12), one Si(16), one Si(4), one Si(8), one Si(9), and two equivalent Si(6) atoms. Cu(1) is bonded in a 7-coordinate geometry to one Ba(5), one Ba(8), two equivalent Ba(3), one Si(15), one Si(4), and one Si(9) atom. There are sixteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Si(15), one Si(5), and one Si(9) atom. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(6), one Si(10), one Si(16), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(4), one Ba(7), one Si(11), one Si(13), one Si(14), and one Si(7) atom. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(8), one Cu(1), one Si(12), and one Si(8) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), two equivalent Ba(7), one Si(1), one Si(15), and one Si(9) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(6), two equivalent Ba(8), one Si(10), one Si(16), and one Si(2) atom. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(7), two equivalent Ba(5), one Si(11), one Si(13), and one Si(3) atom. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), one Ba(8), two equivalent Ba(6), one Si(12), and one Si(4) atom. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(7), one Ba(8), one Cu(1), one Si(1), one Si(15), and one Si(5) atom. In the tenth Si site, Si(10) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one Si(16), one Si(2), and one Si(6) atom. In the eleventh Si site, Si(11) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ba(7), one Si(13), one Si(3), and one Si(7) atom. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(6), one Ba(8), one Si(4), and one Si(8) atom. In the thirteenth Si site, Si(13) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Si(11), one Si(14), one Si(3), and one Si(7) atom. In the fourteenth Si site, Si(14) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ba(6), one Si(13), and one Si(3) atom. In the fifteenth Si site, Si(15) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(7), one Cu(1), one Si(1), one Si(5), and one Si(9) atom. In the sixteenth Si site, Si(16) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one Si(10), one Si(2), and one Si(6) atom.
Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Si(10), one Si(11), one Si(13), one Si(14), one Si(16), one Si(2), one Si(4), one Si(5), and one Si(8) atom. The Ba(1)-Si(10) bond length is 3.40 Å. The Ba(1)-Si(11) bond length is 3.24 Å. The Ba(1)-Si(13) bond length is 3.33 Å. The Ba(1)-Si(14) bond length is 3.24 Å. The Ba(1)-Si(16) bond length is 3.60 Å. The Ba(1)-Si(2) bond length is 3.61 Å. The Ba(1)-Si(4) bond length is 3.40 Å. The Ba(1)-Si(5) bond length is 3.82 Å. The Ba(1)-Si(8) bond length is 3.67 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Si(1), one Si(12), one Si(15), one Si(3), one Si(6), one Si(7), and one Si(9) atom. The Ba(2)-Si(1) bond length is 3.67 Å. The Ba(2)-Si(12) bond length is 3.62 Å. The Ba(2)-Si(15) bond length is 3.31 Å. The Ba(2)-Si(3) bond length is 3.53 Å. The Ba(2)-Si(6) bond length is 3.44 Å. The Ba(2)-Si(7) bond length is 3.39 Å. The Ba(2)-Si(9) bond length is 3.70 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Si(12), one Si(15), one Si(2), one Si(6), one Si(7), and one Si(9) atom. There is one shorter (3.49 Å) and one longer (3.61 Å) Ba(3)-Cu(1) bond length. The Ba(3)-Si(12) bond length is 3.41 Å. The Ba(3)-Si(15) bond length is 3.34 Å. The Ba(3)-Si(2) bond length is 3.51 Å. The Ba(3)-Si(6) bond length is 3.56 Å. The Ba(3)-Si(7) bond length is 3.51 Å. The Ba(3)-Si(9) bond length is 3.32 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Si(1), one Si(10), one Si(11), one Si(14), one Si(16), one Si(3), one Si(5), and one Si(8) atom. The Ba(4)-Si(1) bond length is 3.76 Å. The Ba(4)-Si(10) bond length is 3.42 Å. The Ba(4)-Si(11) bond length is 3.40 Å. The Ba(4)-Si(14) bond length is 2.94 Å. The Ba(4)-Si(16) bond length is 3.24 Å. The Ba(4)-Si(3) bond length is 3.53 Å. The Ba(4)-Si(5) bond length is 3.37 Å. The Ba(4)-Si(8) bond length is 3.55 Å. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one Cu(1), one Si(1), one Si(11), one Si(12), one Si(13), one Si(14), one Si(15), one Si(5), one Si(9), and two equivalent Si(7) atoms. The Ba(5)-Cu(1) bond length is 3.14 Å. The Ba(5)-Si(1) bond length is 3.23 Å. The Ba(5)-Si(11) bond length is 3.43 Å. The Ba(5)-Si(12) bond length is 3.66 Å. The Ba(5)-Si(13) bond length is 3.54 Å. The Ba(5)-Si(14) bond length is 3.48 Å. The Ba(5)-Si(15) bond length is 3.53 Å. The Ba(5)-Si(5) bond length is 3.31 Å. The Ba(5)-Si(9) bond length is 3.70 Å. There is one shorter (3.53 Å) and one longer (3.56 Å) Ba(5)-Si(7) bond length. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one Si(10), one Si(12), one Si(14), one Si(16), one Si(2), one Si(6), and two equivalent Si(8) atoms. The Ba(6)-Si(10) bond length is 3.45 Å. The Ba(6)-Si(12) bond length is 3.72 Å. The Ba(6)-Si(14) bond length is 3.44 Å. The Ba(6)-Si(16) bond length is 3.42 Å. The Ba(6)-Si(2) bond length is 3.31 Å. The Ba(6)-Si(6) bond length is 3.37 Å. There is one shorter (3.51 Å) and one longer (3.69 Å) Ba(6)-Si(8) bond length. In the seventh Ba site, Ba(7) is bonded in a 10-coordinate geometry to one Si(10), one Si(11), one Si(13), one Si(15), one Si(16), one Si(3), one Si(7), one Si(9), and two equivalent Si(5) atoms. The Ba(7)-Si(10) bond length is 3.91 Å. The Ba(7)-Si(11) bond length is 3.60 Å. The Ba(7)-Si(13) bond length is 3.06 Å. The Ba(7)-Si(15) bond length is 3.49 Å. The Ba(7)-Si(16) bond length is 3.69 Å. The Ba(7)-Si(3) bond length is 3.36 Å. The Ba(7)-Si(7) bond length is 3.40 Å. The Ba(7)-Si(9) bond length is 3.38 Å. There is one shorter (3.44 Å) and one longer (3.70 Å) Ba(7)-Si(5) bond length. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to one Cu(1), one Si(10), one Si(12), one Si(16), one Si(4), one Si(8), one Si(9), and two equivalent Si(6) atoms. The Ba(8)-Cu(1) bond length is 3.18 Å. The Ba(8)-Si(10) bond length is 3.62 Å. The Ba(8)-Si(12) bond length is 3.36 Å. The Ba(8)-Si(16) bond length is 3.35 Å. The Ba(8)-Si(4) bond length is 3.33 Å. The Ba(8)-Si(8) bond length is 3.26 Å. The Ba(8)-Si(9) bond length is 3.92 Å. There is one shorter (3.49 Å) and one longer (3.62 Å) Ba(8)-Si(6) bond length. Cu(1) is bonded in a 7-coordinate geometry to one Ba(5), one Ba(8), two equivalent Ba(3), one Si(15), one Si(4), and one Si(9) atom. The Cu(1)-Si(15) bond length is 2.37 Å. The Cu(1)-Si(4) bond length is 2.25 Å. The Cu(1)-Si(9) bond length is 2.39 Å. There are sixteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Si(15), one Si(5), and one Si(9) atom. The Si(1)-Si(15) bond length is 2.45 Å. The Si(1)-Si(5) bond length is 2.46 Å. The Si(1)-Si(9) bond length is 2.40 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(6), one Si(10), one Si(16), and one Si(6) atom. The Si(2)-Si(10) bond length is 2.45 Å. The Si(2)-Si(16) bond length is 2.39 Å. The Si(2)-Si(6) bond length is 2.45 Å. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(4), one Ba(7), one Si(11), one Si(13), one Si(14), and one Si(7) atom. The Si(3)-Si(11) bond length is 2.43 Å. The Si(3)-Si(13) bond length is 2.57 Å. The Si(3)-Si(14) bond length is 2.42 Å. The Si(3)-Si(7) bond length is 2.43 Å. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(8), one Cu(1), one Si(12), and one Si(8) atom. The Si(4)-Si(12) bond length is 2.42 Å. The Si(4)-Si(8) bond length is 2.32 Å. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), two equivalent Ba(7), one Si(1), one Si(15), and one Si(9) atom. The Si(5)-Si(15) bond length is 2.39 Å. The Si(5)-Si(9) bond length is 2.41 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(6), two equivalent Ba(8), one Si(10), one Si(16), and one Si(2) atom. The Si(6)-Si(10) bond length is 2.40 Å. The Si(6)-Si(16) bond length is 2.41 Å. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(7), two equivalent Ba(5), one Si(11), one Si(13), and one Si(3) atom. The Si(7)-Si(11) bond length is 2.44 Å. The Si(7)-Si(13) bond length is 2.45 Å. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), one Ba(8), two equivalent Ba(6), one Si(12), and one Si(4) atom. The Si(8)-Si(12) bond length is 2.36 Å. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(7), one Ba(8), one Cu(1), one Si(1), one Si(15), and one Si(5) atom. The Si(9)-Si(15) bond length is 2.58 Å. In the tenth Si site, Si(10) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one Si(16), one Si(2), and one Si(6) atom. The Si(10)-Si(16) bond length is 2.38 Å. In the eleventh Si site, Si(11) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ba(7), one Si(13), one Si(3), and one Si(7) atom. The Si(11)-Si(13) bond length is 2.39 Å. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(6), one Ba(8), one Si(4), and one Si(8) atom. In the thirteenth Si site, Si(13) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Si(11), one Si(14), one Si(3), and one Si(7) atom. The Si(13)-Si(14) bond length is 2.29 Å. In the fourteenth Si site, Si(14) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ba(6), one Si(13), and one Si(3) atom. In the fifteenth Si site, Si(15) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(3), one Ba(5), one Ba(7), one Cu(1), one Si(1), one Si(5), and one Si(9) atom. In the sixteenth Si site, Si(16) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one Si(10), one Si(2), and one Si(6) atom.