Pb3Cu3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Pb(1) and one P(2) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), one Pb(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(1), and one P(1) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(2), and one P(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one Pb(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(2), one Pb(1), one Pb(2), and one P(2) atom.
Pb3Cu3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.99 Å. Both Cu(1)-O(3) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Cu(2)-O(1) bond length is 2.12 Å. The Cu(2)-O(2) bond length is 1.99 Å. The Cu(2)-O(5) bond length is 2.16 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(7) bond length is 2.03 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms. Both Pb(1)-O(2) bond lengths are 2.56 Å. Both Pb(1)-O(5) bond lengths are 2.78 Å. Both Pb(1)-O(8) bond lengths are 2.38 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Pb(2)-O(1) bond length is 2.76 Å. The Pb(2)-O(3) bond length is 2.67 Å. The Pb(2)-O(5) bond length is 2.70 Å. The Pb(2)-O(6) bond length is 2.45 Å. There is one shorter (2.59 Å) and one longer (2.69 Å) Pb(2)-O(4) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cu(2)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 trigonal bipyramids. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.59 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Pb(1) and one P(2) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), one Pb(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(1), and one P(1) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(2), and one P(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one Pb(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(2), one Pb(1), one Pb(2), and one P(2) atom.