CaCu(PO3)4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ca(1)O6 octahedra. 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  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-51°. 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  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-60°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(1), and one P(1) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(1), and one P(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom.
CaCu(PO3)4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Both Ca(1)-O(4) bond lengths are 2.37 Å. Both Ca(1)-O(5) bond lengths are 2.44 Å. Both Ca(1)-O(6) bond lengths are 2.25 Å. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ca(1)O6 octahedra. Both Cu(1)-O(3) bond lengths are 2.23 Å. Both Cu(1)-O(4) bond lengths are 2.08 Å. Both Cu(1)-O(5) bond lengths are 2.06 Å. 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  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-51°. The P(1)-O(1) bond length is 1.61 Å. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.48 Å. The P(1)-O(4) bond length is 1.53 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  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-60°. The P(2)-O(1) bond length is 1.61 Å. The P(2)-O(2) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.48 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(1), and one P(1) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(1), and one P(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom.