MgV2ZnO6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Zn(1)O5 trigonal bipyramid, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Zn(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Zn(1)O5 trigonal bipyramid, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. Zn(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Zn(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Zn(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one V(1), and one Zn(1) atom to form OMg2VZn tetrahedra that share corners with two equivalent O(3)Mg2VZn tetrahedra, corners with two equivalent O(5)V3Zn trigonal pyramids, edges with two equivalent O(6)MgV3 trigonal pyramids, and edges with two equivalent O(4)MgVZn2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one V(2), and two equivalent Zn(1) atoms to form OMgVZn2 trigonal pyramids that share corners with two equivalent O(6)MgV3 trigonal pyramids, corners with two equivalent O(4)MgVZn2 trigonal pyramids, edges with two equivalent O(3)Mg2VZn tetrahedra, and edges with two equivalent O(5)V3Zn trigonal pyramids. In the fifth O site, O(5) is bonded to one V(1), two equivalent V(2), and one Zn(1) atom to form OV3Zn trigonal pyramids that share corners with two equivalent O(3)Mg2VZn tetrahedra, corners with two equivalent O(5)V3Zn trigonal pyramids, edges with two equivalent O(6)MgV3 trigonal pyramids, and edges with two equivalent O(4)MgVZn2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted OMgV3 trigonal pyramids that share corners with two equivalent O(6)MgV3 trigonal pyramids, corners with two equivalent O(4)MgVZn2 trigonal pyramids, edges with two equivalent O(3)Mg2VZn tetrahedra, and edges with two equivalent O(5)V3Zn trigonal pyramids.
MgV2ZnO6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Zn(1)O5 trigonal bipyramid, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. The Mg(1)-O(1) bond length is 2.19 Å. The Mg(1)-O(2) bond length is 2.10 Å. The Mg(1)-O(4) bond length is 2.23 Å. The Mg(1)-O(6) bond length is 2.15 Å. Both Mg(1)-O(3) bond lengths are 2.08 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Zn(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. The V(1)-O(1) bond length is 1.76 Å. The V(1)-O(3) bond length is 1.86 Å. The V(1)-O(5) bond length is 1.93 Å. Both V(1)-O(6) bond lengths are 2.03 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Zn(1)O5 trigonal bipyramid, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. The V(2)-O(1) bond length is 2.27 Å. The V(2)-O(2) bond length is 1.78 Å. The V(2)-O(4) bond length is 1.88 Å. The V(2)-O(6) bond length is 2.02 Å. Both V(2)-O(5) bond lengths are 2.03 Å. Zn(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Zn(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. The Zn(1)-O(2) bond length is 1.92 Å. The Zn(1)-O(3) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 2.18 Å. Both Zn(1)-O(4) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Zn(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one V(1), and one Zn(1) atom to form OMg2VZn tetrahedra that share corners with two equivalent O(3)Mg2VZn tetrahedra, corners with two equivalent O(5)V3Zn trigonal pyramids, edges with two equivalent O(6)MgV3 trigonal pyramids, and edges with two equivalent O(4)MgVZn2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one V(2), and two equivalent Zn(1) atoms to form OMgVZn2 trigonal pyramids that share corners with two equivalent O(6)MgV3 trigonal pyramids, corners with two equivalent O(4)MgVZn2 trigonal pyramids, edges with two equivalent O(3)Mg2VZn tetrahedra, and edges with two equivalent O(5)V3Zn trigonal pyramids. In the fifth O site, O(5) is bonded to one V(1), two equivalent V(2), and one Zn(1) atom to form OV3Zn trigonal pyramids that share corners with two equivalent O(3)Mg2VZn tetrahedra, corners with two equivalent O(5)V3Zn trigonal pyramids, edges with two equivalent O(6)MgV3 trigonal pyramids, and edges with two equivalent O(4)MgVZn2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted OMgV3 trigonal pyramids that share corners with two equivalent O(6)MgV3 trigonal pyramids, corners with two equivalent O(4)MgVZn2 trigonal pyramids, edges with two equivalent O(3)Mg2VZn tetrahedra, and edges with two equivalent O(5)V3Zn trigonal pyramids.