MgNbVO4 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMg2NbV2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one V(1) atom.
MgNbVO4 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Mg(1)-O(2) bond lengths are 2.00 Å. All Mg(1)-O(1) bond lengths are 2.11 Å. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. Both Nb(1)-O(1) bond lengths are 2.09 Å. All Nb(1)-O(2) bond lengths are 2.13 Å. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. Both V(1)-O(2) bond lengths are 2.22 Å. All V(1)-O(1) bond lengths are 2.23 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMg2NbV2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one V(1) atom.