Mo2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted MoO4 tetrahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded in a see-saw-like geometry to one O(1), one O(2), and two equivalent O(5) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mo(2) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Zn(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mo(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Mo2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Mo(2), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Mo2 tetrahedra.
Mo2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted MoO4 tetrahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. The Mo(1)-O(1) bond length is 1.83 Å. The Mo(1)-O(3) bond length is 2.04 Å. Both Mo(1)-O(4) bond lengths are 2.10 Å. In the second Mo site, Mo(2) is bonded in a see-saw-like geometry to one O(1), one O(2), and two equivalent O(5) atoms. The Mo(2)-O(1) bond length is 2.10 Å. The Mo(2)-O(2) bond length is 2.07 Å. Both Mo(2)-O(5) bond lengths are 2.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The Zn(1)-O(4) bond length is 2.16 Å. The Zn(1)-O(5) bond length is 2.00 Å. Both Zn(1)-O(2) bond lengths are 1.91 Å. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. The Zn(2)-O(4) bond length is 2.10 Å. The Zn(2)-O(5) bond length is 2.06 Å. Both Zn(2)-O(3) bond lengths are 1.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mo(2) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Zn(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mo(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Mo2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Mo(2), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Mo2 tetrahedra.