MgVMn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMgMn2V trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), one Mn(1), and one Mn(2) atom to form a mixture of edge and corner-sharing OMgMn2V trigonal pyramids.
MgVMn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 2.19 Å. Both Mg(1)-O(4) bond lengths are 2.17 Å. V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. Both V(1)-O(2) bond lengths are 1.97 Å. Both V(1)-O(3) bond lengths are 2.16 Å. Both V(1)-O(4) bond lengths are 2.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(4) bond length is 1.99 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn(1)-O(3) bond length. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. Both Mn(2)-O(1) bond lengths are 2.28 Å. Both Mn(2)-O(2) bond lengths are 1.95 Å. Both Mn(2)-O(4) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMgMn2V trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), one Mn(1), and one Mn(2) atom to form a mixture of edge and corner-sharing OMgMn2V trigonal pyramids.