Cu3(MoO3)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(1) atom.
Cu3(MoO3)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mo(1)-O(2) bond lengths are 2.00 Å. Both Mo(1)-O(5) bond lengths are 2.04 Å. Both Mo(1)-O(6) bond lengths are 1.97 Å. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. Both Mo(2)-O(1) bond lengths are 2.07 Å. Both Mo(2)-O(3) bond lengths are 2.08 Å. Both Mo(2)-O(5) bond lengths are 2.00 Å. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. Both Mo(3)-O(2) bond lengths are 2.05 Å. Both Mo(3)-O(3) bond lengths are 1.99 Å. Both Mo(3)-O(4) bond lengths are 1.97 Å. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mo(4)-O(1) bond lengths are 1.99 Å. Both Mo(4)-O(4) bond lengths are 2.09 Å. Both Mo(4)-O(6) bond lengths are 2.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Cu(1)-O(3) bond lengths are 1.96 Å. Both Cu(1)-O(6) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.97 Å. Both Cu(2)-O(2) bond lengths are 1.98 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(3)-O(4) bond lengths are 1.97 Å. Both Cu(3)-O(5) bond lengths are 1.98 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(1) atom.