Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(13), one O(14), and one Br(3) atom. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Cu(2), one O(3), one O(4), one O(9), and one Br(3) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), one O(9), and one Br(2) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one O(3), one O(8), and one Br(5) atom. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one Cu(1), one O(10), one O(11), one O(3), one Br(1), and one Br(4) atom. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(5), one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one Br(3), one Br(5), and one Br(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a distorted L-shaped geometry to one O(12), one O(7), and one O(9) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(6) and one P(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Ba(6) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ba(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(4) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(5) and one P(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ba(5), one P(3), and one O(13) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Ba(1) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(6) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Ba(5) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Ba(5), one Ba(6), and one Cu(1) atom. In the fifth Br site, Br(5) is bonded in a distorted bent 120 degrees geometry to one Ba(4) and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Cu(2) atom.
Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(13), one O(14), and one Br(3) atom. The Ba(1)-O(13) bond length is 2.82 Å. The Ba(1)-O(14) bond length is 2.44 Å. The Ba(1)-Br(3) bond length is 2.39 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Cu(2), one O(3), one O(4), one O(9), and one Br(3) atom. The Ba(2)-Cu(2) bond length is 2.36 Å. The Ba(2)-O(3) bond length is 3.14 Å. The Ba(2)-O(4) bond length is 2.08 Å. The Ba(2)-O(9) bond length is 2.81 Å. The Ba(2)-Br(3) bond length is 2.87 Å. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), one O(9), and one Br(2) atom. The Ba(3)-O(6) bond length is 2.47 Å. The Ba(3)-O(8) bond length is 3.03 Å. The Ba(3)-O(9) bond length is 2.78 Å. The Ba(3)-Br(2) bond length is 2.90 Å. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one O(3), one O(8), and one Br(5) atom. The Ba(4)-O(3) bond length is 2.13 Å. The Ba(4)-O(8) bond length is 2.50 Å. The Ba(4)-Br(5) bond length is 2.77 Å. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one Cu(1), one O(10), one O(11), one O(3), one Br(1), and one Br(4) atom. The Ba(5)-Cu(1) bond length is 2.65 Å. The Ba(5)-O(10) bond length is 2.69 Å. The Ba(5)-O(11) bond length is 3.12 Å. The Ba(5)-O(3) bond length is 3.04 Å. The Ba(5)-Br(1) bond length is 2.92 Å. The Ba(5)-Br(4) bond length is 2.68 Å. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), and one Br(4) atom. The Ba(6)-O(1) bond length is 3.14 Å. The Ba(6)-O(14) bond length is 2.73 Å. The Ba(6)-O(2) bond length is 2.91 Å. The Ba(6)-Br(4) bond length is 2.32 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(5), one Br(1), one Br(2), and one Br(4) atom. The Cu(1)-Br(1) bond length is 1.57 Å. The Cu(1)-Br(2) bond length is 2.50 Å. The Cu(1)-Br(4) bond length is 2.78 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one Br(3), one Br(5), and one Br(6) atom. The Cu(2)-Br(3) bond length is 2.70 Å. The Cu(2)-Br(5) bond length is 2.61 Å. The Cu(2)-Br(6) bond length is 1.51 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. The P(1)-O(1) bond length is 1.34 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.63 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one O(2), one O(3), and one O(5) atom. The P(2)-O(2) bond length is 2.16 Å. The P(2)-O(3) bond length is 2.24 Å. The P(2)-O(5) bond length is 1.26 Å. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(8) atom. The P(3)-O(10) bond length is 1.60 Å. The P(3)-O(11) bond length is 1.37 Å. The P(3)-O(8) bond length is 1.77 Å. In the fourth P site, P(4) is bonded in a distorted L-shaped geometry to one O(12), one O(7), and one O(9) atom. The P(4)-O(12) bond length is 1.33 Å. The P(4)-O(7) bond length is 1.20 Å. The P(4)-O(9) bond length is 2.16 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(6) and one P(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Ba(6) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ba(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(4) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(5) and one P(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ba(5), one P(3), and one O(13) atom. The O(11)-O(13) bond length is 1.65 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Ba(1) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(6) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Ba(5) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Ba(5), one Ba(6), and one Cu(1) atom. In the fifth Br site, Br(5) is bonded in a distorted bent 120 degrees geometry to one Ba(4) and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Cu(2) atom.