Cu4(PO4)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), 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(3), and one P(2) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(1) atom.
Cu4(PO4)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. Both Cu(1)-O(1) bond lengths are 2.04 Å. Both Cu(1)-O(3) bond lengths are 2.58 Å. Both Cu(1)-O(6) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted 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(2) bond length is 1.90 Å. The Cu(2)-O(3) bond length is 1.99 Å. The Cu(2)-O(4) bond length is 1.96 Å. The Cu(2)-O(5) bond length is 1.93 Å. The Cu(2)-O(6) bond length is 2.26 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Cu(3)-O(1) bond lengths are 1.92 Å. Both Cu(3)-O(4) bond lengths are 1.90 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(2)O5 trigonal bipyramids. Both P(1)-O(3) bond lengths are 1.52 Å. Both P(1)-O(4) bond lengths are 1.62 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 trigonal bipyramids. The P(2)-O(1) bond length is 1.61 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.55 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), 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(3), and one P(2) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(1) atom.