Cu4Mo5O17 crystallizes in the triclinic P-1 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(4), one O(6), and two equivalent O(17) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(15), one O(16), one O(2), and one O(9) atom. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(16), one O(4), and one O(9) atom. In the fifth Mo site, Mo(5) is bonded to one O(10), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with three equivalent Cu(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(14), one O(17), one O(6), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Mo(5)O6 octahedra and  an edgeedge with one Cu(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(2), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Mo(5)O6 octahedra and  a cornercorner with one Cu(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-67°. In the third Cu site, Cu(3) is bonded to one O(10), one O(12), one O(5), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Mo(5)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(3), and one O(7) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mo(3), one Mo(5), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(5), and one Cu(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mo(5), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(5), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mo(5), one Cu(1), and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mo(1), one Cu(2), and one Cu(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mo(3), one Cu(1), and one Cu(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mo(3), one Mo(4), and one Cu(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to two equivalent Mo(2) and one Cu(1) atom.
Cu4Mo5O17 crystallizes in the triclinic P-1 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom. The Mo(1)-O(1) bond length is 2.10 Å. The Mo(1)-O(11) bond length is 1.81 Å. The Mo(1)-O(3) bond length is 2.32 Å. The Mo(1)-O(4) bond length is 2.27 Å. The Mo(1)-O(7) bond length is 1.76 Å. The Mo(1)-O(8) bond length is 1.89 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(4), one O(6), and two equivalent O(17) atoms. The Mo(2)-O(15) bond length is 1.96 Å. The Mo(2)-O(16) bond length is 2.16 Å. The Mo(2)-O(4) bond length is 1.93 Å. The Mo(2)-O(6) bond length is 1.75 Å. There is one shorter (1.81 Å) and one longer (2.52 Å) Mo(2)-O(17) bond length. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(15), one O(16), one O(2), and one O(9) atom. The Mo(3)-O(12) bond length is 1.77 Å. The Mo(3)-O(13) bond length is 1.82 Å. The Mo(3)-O(15) bond length is 2.16 Å. The Mo(3)-O(16) bond length is 2.02 Å. The Mo(3)-O(2) bond length is 1.90 Å. The Mo(3)-O(9) bond length is 2.43 Å. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(16), one O(4), and one O(9) atom. The Mo(4)-O(1) bond length is 1.92 Å. The Mo(4)-O(13) bond length is 2.50 Å. The Mo(4)-O(14) bond length is 1.74 Å. The Mo(4)-O(16) bond length is 2.01 Å. The Mo(4)-O(4) bond length is 2.11 Å. The Mo(4)-O(9) bond length is 1.83 Å. In the fifth Mo site, Mo(5) is bonded to one O(10), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with three equivalent Cu(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. The Mo(5)-O(10) bond length is 1.79 Å. The Mo(5)-O(15) bond length is 2.13 Å. The Mo(5)-O(2) bond length is 2.19 Å. The Mo(5)-O(3) bond length is 1.87 Å. The Mo(5)-O(5) bond length is 1.85 Å. The Mo(5)-O(8) bond length is 2.25 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(14), one O(17), one O(6), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Mo(5)O6 octahedra and  an edgeedge with one Cu(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. The Cu(1)-O(10) bond length is 2.46 Å. The Cu(1)-O(12) bond length is 2.54 Å. The Cu(1)-O(14) bond length is 2.30 Å. The Cu(1)-O(17) bond length is 1.95 Å. The Cu(1)-O(6) bond length is 2.27 Å. The Cu(1)-O(9) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(2), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Mo(5)O6 octahedra and  a cornercorner with one Cu(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-67°. The Cu(2)-O(1) bond length is 2.05 Å. The Cu(2)-O(11) bond length is 2.01 Å. The Cu(2)-O(2) bond length is 2.10 Å. The Cu(2)-O(5) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded to one O(10), one O(12), one O(5), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Mo(5)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Cu(3)-O(10) bond length is 2.10 Å. The Cu(3)-O(12) bond length is 2.07 Å. The Cu(3)-O(5) bond length is 1.93 Å. The Cu(3)-O(8) bond length is 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(3), and one O(7) atom. The Cu(4)-O(11) bond length is 2.26 Å. The Cu(4)-O(13) bond length is 1.95 Å. The Cu(4)-O(3) bond length is 1.95 Å. The Cu(4)-O(7) bond length is 2.10 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mo(3), one Mo(5), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(5), and one Cu(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mo(5), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(5), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mo(5), one Cu(1), and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mo(1), one Cu(2), and one Cu(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mo(3), one Cu(1), and one Cu(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mo(3), one Mo(4), and one Cu(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to two equivalent Mo(2) and one Cu(1) atom.