MgZr(MoO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Mg(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(1) atom.
MgZr(MoO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Zr(1)O6 octahedra. Both Mg(1)-O(2) bond lengths are 2.32 Å. All Mg(1)-O(1) bond lengths are 2.14 Å. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Mg(1)O6 octahedra. Both Zr(1)-O(2) bond lengths are 2.08 Å. All Zr(1)-O(1) bond lengths are 2.14 Å. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-64°. The Mo(1)-O(2) bond length is 1.93 Å. The Mo(1)-O(3) bond length is 1.75 Å. Both Mo(1)-O(1) bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(1) atom.