MgV4O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom.
MgV4O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Mg(1)-O(3) bond lengths are 2.21 Å. Both Mg(1)-O(4) bond lengths are 1.91 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. Both V(1)-O(1) bond lengths are 2.01 Å. Both V(1)-O(3) bond lengths are 2.25 Å. Both V(1)-O(4) bond lengths are 1.99 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. Both V(2)-O(2) bond lengths are 2.01 Å. Both V(2)-O(3) bond lengths are 2.09 Å. Both V(2)-O(4) bond lengths are 2.05 Å. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The V(3)-O(1) bond length is 1.71 Å. The V(3)-O(3) bond length is 2.06 Å. The V(3)-O(4) bond length is 2.08 Å. There is one shorter (1.90 Å) and one longer (1.98 Å) V(3)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom.