Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), two equivalent Mo(2), and one Zn(2) atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(2) atom.
Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. Both Mo(1)-O(1) bond lengths are 2.08 Å. All Mo(1)-O(3) bond lengths are 2.10 Å. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. Both Mo(2)-O(1) bond lengths are 2.19 Å. Both Mo(2)-O(2) bond lengths are 2.15 Å. Both Mo(2)-O(3) bond lengths are 2.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. Both Zn(1)-O(2) bond lengths are 2.08 Å. All Zn(1)-O(3) bond lengths are 2.21 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Zn(2)-O(1) bond length is 2.08 Å. The Zn(2)-O(2) bond length is 2.00 Å. Both Zn(2)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), two equivalent Mo(2), and one Zn(2) atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(2) atom.