Ba5Y3Br19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(12), one Br(13), one Br(16), one Br(17), one Br(6), two equivalent Br(4), and two equivalent Br(9) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Br(12), one Br(13), one Br(15), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Br(13), one Br(16), one Br(2), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Br(1), one Br(14), one Br(16), one Br(17), one Br(18), one Br(19), one Br(2), and one Br(8) atom. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one Br(12), one Br(15), one Br(17), one Br(18), one Br(19), one Br(20), and one Br(4) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one Br(1), one Br(19), one Br(2), one Br(4), one Br(5), and one Br(6) atom. In the second Y site, Y(2) is bonded to one Br(10), one Br(11), one Br(14), one Br(15), one Br(7), and one Br(8) atom to form corner-sharing YBr6 octahedra. The corner-sharing octahedra are not tilted. In the third Y site, Y(3) is bonded in an octahedral geometry to one Br(13), one Br(17), one Br(18), one Br(20), one Br(3), and one Br(9) atom. There are twenty inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Ba(4) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth Br site, Br(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth Br site, Br(9) is bonded in a distorted rectangular see-saw-like geometry to one Ba(3), two equivalent Ba(1), and one Y(3) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh Br site, Br(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth Br site, Br(12) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth Br site, Br(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth Br site, Br(14) is bonded in a water-like geometry to one Ba(4) and one Y(2) atom. In the fifteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth Br site, Br(16) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ba(4) atom. In the seventeenth Br site, Br(17) is bonded in a distorted trigonal pyramidal geometry to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom. In the eighteenth Br site, Br(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth Br site, Br(19) is bonded in a distorted T-shaped geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth Br site, Br(20) is bonded in a bent 120 degrees geometry to one Ba(5) and one Y(3) atom.
Ba5Y3Br19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(12), one Br(13), one Br(16), one Br(17), one Br(6), two equivalent Br(4), and two equivalent Br(9) atoms. The Ba(1)-Br(12) bond length is 3.26 Å. The Ba(1)-Br(13) bond length is 3.67 Å. The Ba(1)-Br(16) bond length is 3.31 Å. The Ba(1)-Br(17) bond length is 3.50 Å. The Ba(1)-Br(6) bond length is 3.56 Å. There is one shorter (3.70 Å) and one longer (3.74 Å) Ba(1)-Br(4) bond length. There is one shorter (3.41 Å) and one longer (3.60 Å) Ba(1)-Br(9) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Br(12), one Br(13), one Br(15), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(8) atom. The Ba(2)-Br(12) bond length is 3.16 Å. The Ba(2)-Br(13) bond length is 3.95 Å. The Ba(2)-Br(15) bond length is 3.65 Å. The Ba(2)-Br(3) bond length is 3.38 Å. The Ba(2)-Br(5) bond length is 3.62 Å. The Ba(2)-Br(6) bond length is 3.40 Å. The Ba(2)-Br(7) bond length is 3.96 Å. The Ba(2)-Br(8) bond length is 3.35 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Br(13), one Br(16), one Br(2), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(9) atom. The Ba(3)-Br(13) bond length is 3.29 Å. The Ba(3)-Br(16) bond length is 3.20 Å. The Ba(3)-Br(2) bond length is 3.41 Å. The Ba(3)-Br(3) bond length is 3.89 Å. The Ba(3)-Br(5) bond length is 3.25 Å. The Ba(3)-Br(6) bond length is 3.70 Å. The Ba(3)-Br(7) bond length is 3.39 Å. The Ba(3)-Br(9) bond length is 3.60 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Br(1), one Br(14), one Br(16), one Br(17), one Br(18), one Br(19), one Br(2), and one Br(8) atom. The Ba(4)-Br(1) bond length is 3.39 Å. The Ba(4)-Br(14) bond length is 3.34 Å. The Ba(4)-Br(16) bond length is 3.14 Å. The Ba(4)-Br(17) bond length is 3.58 Å. The Ba(4)-Br(18) bond length is 3.83 Å. The Ba(4)-Br(19) bond length is 3.52 Å. The Ba(4)-Br(2) bond length is 3.62 Å. The Ba(4)-Br(8) bond length is 3.41 Å. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one Br(12), one Br(15), one Br(17), one Br(18), one Br(19), one Br(20), and one Br(4) atom. The Ba(5)-Br(12) bond length is 3.26 Å. The Ba(5)-Br(15) bond length is 3.62 Å. The Ba(5)-Br(17) bond length is 3.55 Å. The Ba(5)-Br(18) bond length is 3.37 Å. The Ba(5)-Br(19) bond length is 3.44 Å. The Ba(5)-Br(20) bond length is 3.48 Å. The Ba(5)-Br(4) bond length is 3.49 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one Br(1), one Br(19), one Br(2), one Br(4), one Br(5), and one Br(6) atom. The Y(1)-Br(1) bond length is 2.75 Å. The Y(1)-Br(19) bond length is 2.84 Å. The Y(1)-Br(2) bond length is 2.84 Å. The Y(1)-Br(4) bond length is 2.85 Å. The Y(1)-Br(5) bond length is 2.80 Å. The Y(1)-Br(6) bond length is 2.86 Å. In the second Y site, Y(2) is bonded to one Br(10), one Br(11), one Br(14), one Br(15), one Br(7), and one Br(8) atom to form corner-sharing YBr6 octahedra. The corner-sharing octahedra are not tilted. The Y(2)-Br(10) bond length is 2.67 Å. The Y(2)-Br(11) bond length is 2.66 Å. The Y(2)-Br(14) bond length is 2.79 Å. The Y(2)-Br(15) bond length is 2.84 Å. The Y(2)-Br(7) bond length is 2.77 Å. The Y(2)-Br(8) bond length is 2.86 Å. In the third Y site, Y(3) is bonded in an octahedral geometry to one Br(13), one Br(17), one Br(18), one Br(20), one Br(3), and one Br(9) atom. The Y(3)-Br(13) bond length is 2.86 Å. The Y(3)-Br(17) bond length is 2.93 Å. The Y(3)-Br(18) bond length is 2.77 Å. The Y(3)-Br(20) bond length is 2.76 Å. The Y(3)-Br(3) bond length is 2.79 Å. The Y(3)-Br(9) bond length is 2.87 Å. There are twenty inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Ba(4) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth Br site, Br(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth Br site, Br(9) is bonded in a distorted rectangular see-saw-like geometry to one Ba(3), two equivalent Ba(1), and one Y(3) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh Br site, Br(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth Br site, Br(12) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth Br site, Br(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth Br site, Br(14) is bonded in a water-like geometry to one Ba(4) and one Y(2) atom. In the fifteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth Br site, Br(16) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ba(4) atom. In the seventeenth Br site, Br(17) is bonded in a distorted trigonal pyramidal geometry to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom. In the eighteenth Br site, Br(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth Br site, Br(19) is bonded in a distorted T-shaped geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth Br site, Br(20) is bonded in a bent 120 degrees geometry to one Ba(5) and one Y(3) atom.