BaCu2(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Cu(2), one Cu(4), one P(1), one P(2), one O(1), one O(14), one O(7), one O(9), two equivalent O(16), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(7), and two equivalent O(12) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one P(2), one O(11), one O(15), one O(3), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ba(1), one O(3), one O(5), one O(8), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a 1-coordinate geometry to one O(14), one O(2), and one O(6) atom. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(16), one O(4), and one O(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ba(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(1), one Cu(1), one O(14), one O(15), one O(16), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(11), and one O(6) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one O(12), one O(13), one O(3), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(4), and one P(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(3), one P(1), and one O(8) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(2), one P(1), and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Cu(1), one P(2), and one O(16) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(4), one P(2), and one O(15) atom.
BaCu2(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Cu(2), one Cu(4), one P(1), one P(2), one O(1), one O(14), one O(7), one O(9), two equivalent O(16), and two equivalent O(8) atoms. The Ba(1)-Cu(2) bond length is 3.35 Å. The Ba(1)-Cu(4) bond length is 3.45 Å. The Ba(1)-P(1) bond length is 2.80 Å. The Ba(1)-P(2) bond length is 2.94 Å. The Ba(1)-O(1) bond length is 3.25 Å. The Ba(1)-O(14) bond length is 2.92 Å. The Ba(1)-O(7) bond length is 2.65 Å. The Ba(1)-O(9) bond length is 3.14 Å. There is one shorter (2.82 Å) and one longer (3.31 Å) Ba(1)-O(16) bond length. There is one shorter (2.87 Å) and one longer (3.08 Å) Ba(1)-O(8) bond length. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(7), and two equivalent O(12) atoms. The Ba(2)-O(10) bond length is 2.58 Å. The Ba(2)-O(11) bond length is 2.73 Å. The Ba(2)-O(7) bond length is 3.04 Å. There is one shorter (2.66 Å) and one longer (2.99 Å) Ba(2)-O(12) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one P(2), one O(11), one O(15), one O(3), and one O(7) atom. The Cu(1)-P(2) bond length is 2.01 Å. The Cu(1)-O(11) bond length is 2.72 Å. The Cu(1)-O(15) bond length is 1.60 Å. The Cu(1)-O(3) bond length is 2.22 Å. The Cu(1)-O(7) bond length is 2.45 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ba(1), one O(3), one O(5), one O(8), and one O(9) atom. The Cu(2)-O(3) bond length is 1.60 Å. The Cu(2)-O(5) bond length is 1.77 Å. The Cu(2)-O(8) bond length is 2.41 Å. The Cu(2)-O(9) bond length is 1.70 Å. In the third Cu site, Cu(3) is bonded in a 1-coordinate geometry to one O(14), one O(2), and one O(6) atom. The Cu(3)-O(14) bond length is 2.43 Å. The Cu(3)-O(2) bond length is 1.57 Å. The Cu(3)-O(6) bond length is 2.15 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(16), one O(4), and one O(6) atom. The Cu(4)-O(1) bond length is 1.71 Å. The Cu(4)-O(16) bond length is 2.59 Å. The Cu(4)-O(4) bond length is 1.74 Å. The Cu(4)-O(6) bond length is 1.60 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ba(1), one O(2), one O(4), one O(7), and one O(8) atom. The P(1)-O(2) bond length is 1.09 Å. The P(1)-O(4) bond length is 1.61 Å. The P(1)-O(7) bond length is 2.31 Å. The P(1)-O(8) bond length is 2.08 Å. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(1), one Cu(1), one O(14), one O(15), one O(16), and one O(5) atom. The P(2)-O(14) bond length is 2.35 Å. The P(2)-O(15) bond length is 1.51 Å. The P(2)-O(16) bond length is 1.78 Å. The P(2)-O(5) bond length is 1.73 Å. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(11), and one O(6) atom. The P(3)-O(1) bond length is 1.42 Å. The P(3)-O(10) bond length is 1.66 Å. The P(3)-O(11) bond length is 2.41 Å. The P(3)-O(6) bond length is 1.50 Å. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one O(12), one O(13), one O(3), and one O(9) atom. The P(4)-O(12) bond length is 2.35 Å. The P(4)-O(13) bond length is 1.79 Å. The P(4)-O(3) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.34 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(4), and one P(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(3), one P(1), and one O(8) atom. The O(2)-O(8) bond length is 1.97 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(2), one P(1), and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Cu(1), one P(2), and one O(16) atom. The O(15)-O(16) bond length is 1.60 Å. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(4), one P(2), and one O(15) atom.