Mg2V3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OMg2V2 tetrahedra.
Mg2V3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. The Mg(1)-O(1) bond length is 2.06 Å. The Mg(1)-O(2) bond length is 2.24 Å. There are two shorter (2.14 Å) and two longer (2.22 Å) Mg(1)-O(3) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. Both V(1)-O(2) bond lengths are 1.87 Å. All V(1)-O(3) bond lengths are 2.01 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. Both V(2)-O(1) bond lengths are 1.91 Å. Both V(2)-O(2) bond lengths are 2.12 Å. Both V(2)-O(3) bond lengths are 1.89 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OMg2V2 tetrahedra.