CaCu2(MoO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the second Mo site, Mo(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(5), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mo(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Mo(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Mo(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mo(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(2), one Cu(1), and one Cu(2) atom.
CaCu2(MoO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. The Ca(1)-O(1) bond length is 2.40 Å. The Ca(1)-O(4) bond length is 2.34 Å. The Ca(1)-O(7) bond length is 2.45 Å. The Ca(1)-O(8) bond length is 2.29 Å. There is one shorter (2.29 Å) and one longer (2.46 Å) Ca(1)-O(3) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. The Mo(1)-O(1) bond length is 1.84 Å. The Mo(1)-O(2) bond length is 1.79 Å. The Mo(1)-O(4) bond length is 1.84 Å. The Mo(1)-O(7) bond length is 1.80 Å. In the second Mo site, Mo(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. The Mo(2)-O(3) bond length is 1.83 Å. The Mo(2)-O(5) bond length is 1.79 Å. The Mo(2)-O(6) bond length is 1.81 Å. The Mo(2)-O(8) bond length is 1.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(5), one O(6), and one O(7) atom. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(5) bond length is 1.90 Å. The Cu(1)-O(6) bond length is 2.22 Å. The Cu(1)-O(7) bond length is 2.29 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(4) bond length is 2.06 Å. The Cu(2)-O(6) bond length is 2.16 Å. The Cu(2)-O(8) bond length is 2.10 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mo(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Mo(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Mo(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mo(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(2), one Cu(1), and one Cu(2) atom.