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 8-coordinate geometry to one O(1), one O(15), one O(16), one O(2), one O(7), one O(9), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(7), one O(9), and two equivalent O(12) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(15), one O(3), one O(4), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(10), one O(3), one O(5), one O(8), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one P(4)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(12), one O(14), one O(2), one O(5), and one O(6) atom to form CuO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(13), one O(16), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(14), one O(15), one O(16), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 square pyramid. In the third P site, P(3) is bonded to one O(1), one O(10), one O(11), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-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 3-coordinate geometry to one Ba(1), one Cu(3), and one P(1) 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 3-coordinate geometry to one Cu(1), one Cu(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), 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 2-coordinate geometry to two equivalent Ba(1), one Cu(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(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 2-coordinate geometry to two equivalent Ba(2), one Cu(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(4), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(4), and one P(2) 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 8-coordinate geometry to one O(1), one O(15), one O(16), one O(2), one O(7), one O(9), and two equivalent O(8) atoms. The Ba(1)-O(1) bond length is 2.78 Å. The Ba(1)-O(15) bond length is 2.81 Å. The Ba(1)-O(16) bond length is 2.76 Å. The Ba(1)-O(2) bond length is 2.79 Å. The Ba(1)-O(7) bond length is 2.97 Å. The Ba(1)-O(9) bond length is 2.76 Å. There is one shorter (2.90 Å) and one longer (3.01 Å) Ba(1)-O(8) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(7), one O(9), and two equivalent O(12) atoms. The Ba(2)-O(10) bond length is 2.78 Å. The Ba(2)-O(11) bond length is 2.76 Å. The Ba(2)-O(13) bond length is 2.81 Å. The Ba(2)-O(14) bond length is 2.82 Å. The Ba(2)-O(7) bond length is 2.84 Å. The Ba(2)-O(9) bond length is 3.14 Å. There is one shorter (2.83 Å) and one longer (3.03 Å) Ba(2)-O(12) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(15), one O(3), one O(4), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. The Cu(1)-O(11) bond length is 1.99 Å. The Cu(1)-O(15) bond length is 2.04 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(4) bond length is 2.37 Å. The Cu(1)-O(7) bond length is 2.00 Å. In the second Cu site, Cu(2) is bonded to one O(10), one O(3), one O(5), one O(8), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one P(4)O4 tetrahedra. The Cu(2)-O(10) bond length is 2.14 Å. The Cu(2)-O(3) bond length is 2.21 Å. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(8) bond length is 1.99 Å. The Cu(2)-O(9) bond length is 2.00 Å. In the third Cu site, Cu(3) is bonded to one O(12), one O(14), one O(2), one O(5), and one O(6) atom to form CuO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. The Cu(3)-O(12) bond length is 1.98 Å. The Cu(3)-O(14) bond length is 2.02 Å. The Cu(3)-O(2) bond length is 2.19 Å. The Cu(3)-O(5) bond length is 2.07 Å. The Cu(3)-O(6) bond length is 1.95 Å. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(13), one O(16), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The Cu(4)-O(1) bond length is 2.00 Å. The Cu(4)-O(13) bond length is 2.14 Å. The Cu(4)-O(16) bond length is 2.02 Å. The Cu(4)-O(4) bond length is 1.93 Å. The Cu(4)-O(6) bond length is 2.13 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(14), one O(15), one O(16), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 square pyramid. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(15) bond length is 1.53 Å. The P(2)-O(16) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(11), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. The P(3)-O(1) bond length is 1.57 Å. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(6) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O5 square pyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(13) bond length is 1.52 Å. The P(4)-O(3) bond length is 1.57 Å. The P(4)-O(9) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-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 3-coordinate geometry to one Ba(1), one Cu(3), and one P(1) 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 3-coordinate geometry to one Cu(1), one Cu(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), 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 2-coordinate geometry to two equivalent Ba(1), one Cu(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(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 2-coordinate geometry to two equivalent Ba(2), one Cu(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(4), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(4), and one P(2) atom.