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(1), one O(13), and one O(14) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), one Br(3), and one Br(5) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one Br(5), and one Br(6) atom. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(9), one Br(2), one Br(4), and one Br(6) atom. In the sixth Ba site, Ba(6) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one Br(1), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to 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 tetrahedral geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a trigonal non-coplanar 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 distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(6), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond 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 distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted 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 distorted single-bond geometry to one Ba(5), one P(4), and one O(14) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(11) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(12) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ba(6) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Ba(5) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to one Ba(2) and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 1-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 1-coordinate geometry to one Ba(2), one Ba(4), and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), and 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(1), one O(13), and one O(14) atom. The Ba(1)-O(1) bond length is 2.86 Å. The Ba(1)-O(13) bond length is 2.58 Å. The Ba(1)-O(14) bond length is 2.62 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), one Br(3), and one Br(5) atom. The Ba(2)-O(1) bond length is 2.90 Å. The Ba(2)-O(10) bond length is 2.73 Å. The Ba(2)-O(3) bond length is 2.69 Å. The Ba(2)-O(4) bond length is 2.80 Å. The Ba(2)-O(9) bond length is 2.79 Å. The Ba(2)-Br(3) bond length is 3.32 Å. The Ba(2)-Br(5) bond length is 3.31 Å. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Ba(3)-O(5) bond length is 2.69 Å. The Ba(3)-O(6) bond length is 2.74 Å. The Ba(3)-O(7) bond length is 2.86 Å. The Ba(3)-O(8) bond length is 2.84 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one Br(5), and one Br(6) atom. The Ba(4)-O(3) bond length is 3.00 Å. The Ba(4)-O(4) bond length is 2.92 Å. The Ba(4)-O(5) bond length is 2.82 Å. The Ba(4)-O(6) bond length is 2.83 Å. The Ba(4)-O(7) bond length is 2.86 Å. The Ba(4)-O(8) bond length is 2.92 Å. The Ba(4)-Br(5) bond length is 3.47 Å. The Ba(4)-Br(6) bond length is 3.37 Å. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(9), one Br(2), one Br(4), and one Br(6) atom. The Ba(5)-O(10) bond length is 3.00 Å. The Ba(5)-O(11) bond length is 3.21 Å. The Ba(5)-O(12) bond length is 3.30 Å. The Ba(5)-O(2) bond length is 2.94 Å. The Ba(5)-O(3) bond length is 2.91 Å. The Ba(5)-O(4) bond length is 2.92 Å. The Ba(5)-O(9) bond length is 2.90 Å. The Ba(5)-Br(2) bond length is 3.71 Å. The Ba(5)-Br(4) bond length is 3.40 Å. The Ba(5)-Br(6) bond length is 3.87 Å. In the sixth Ba site, Ba(6) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one Br(1), and one Br(4) atom. The Ba(6)-O(1) bond length is 2.93 Å. The Ba(6)-O(13) bond length is 2.54 Å. The Ba(6)-O(14) bond length is 2.57 Å. The Ba(6)-Br(1) bond length is 3.30 Å. The Ba(6)-Br(4) bond length is 3.40 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(4) atom. The Cu(1)-Br(1) bond length is 2.41 Å. The Cu(1)-Br(2) bond length is 2.37 Å. The Cu(1)-Br(4) bond length is 2.39 Å. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one Br(3), one Br(5), and one Br(6) atom. The Cu(2)-Br(3) bond length is 2.37 Å. The Cu(2)-Br(5) bond length is 2.37 Å. The Cu(2)-Br(6) bond length is 2.36 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(6) atom. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. The P(2)-O(2) bond length is 1.70 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.58 Å. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(8) atom. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.63 Å. The P(3)-O(8) bond length is 1.52 Å. In the fourth P site, P(4) is bonded in a trigonal non-coplanar geometry to one O(12), one O(7), and one O(9) atom. The P(4)-O(12) bond length is 1.63 Å. The P(4)-O(7) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.53 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(6), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond 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 distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(5), one P(3), and one O(13) atom. The O(11)-O(13) bond length is 1.47 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(5), one P(4), and one O(14) atom. The O(12)-O(14) bond length is 1.48 Å. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(11) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(12) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ba(6) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Ba(5) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to one Ba(2) and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 1-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 1-coordinate geometry to one Ba(2), one Ba(4), and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), and one Cu(2) atom.