Mg2V3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing VO6 octahedra. In the third V site, V(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form edge-sharing VO6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing VO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(2) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(2), one V(3), and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Mg(2), one V(3), and one V(4) atom to form a mixture of distorted edge and corner-sharing OMg2V2 tetrahedra. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one V(1), and one V(2) atom to form a mixture of distorted edge and corner-sharing OMg2V2 tetrahedra.
Mg2V3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms. The Mg(1)-O(2) bond length is 2.07 Å. The Mg(1)-O(3) bond length is 2.26 Å. Both Mg(1)-O(5) bond lengths are 2.15 Å. Both Mg(1)-O(6) bond lengths are 2.23 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Mg(2)-O(1) bond length is 2.07 Å. The Mg(2)-O(4) bond length is 2.20 Å. Both Mg(2)-O(5) bond lengths are 2.26 Å. Both Mg(2)-O(6) bond lengths are 2.14 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form edge-sharing VO6 octahedra. Both V(1)-O(3) bond lengths are 1.88 Å. All V(1)-O(6) bond lengths are 2.01 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing VO6 octahedra. Both V(2)-O(1) bond lengths are 1.90 Å. Both V(2)-O(3) bond lengths are 2.10 Å. Both V(2)-O(6) bond lengths are 1.90 Å. In the third V site, V(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form edge-sharing VO6 octahedra. Both V(3)-O(4) bond lengths are 1.95 Å. All V(3)-O(5) bond lengths are 1.96 Å. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing VO6 octahedra. Both V(4)-O(2) bond lengths are 1.91 Å. Both V(4)-O(4) bond lengths are 2.07 Å. Both V(4)-O(5) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(2) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(2), one V(3), and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Mg(2), one V(3), and one V(4) atom to form a mixture of distorted edge and corner-sharing OMg2V2 tetrahedra. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one V(1), and one V(2) atom to form a mixture of distorted edge and corner-sharing OMg2V2 tetrahedra.