MgV2O6 crystallizes in the monoclinic P2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are six 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 T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mg(1), one V(1), and one V(2) atom.
MgV2O6 crystallizes in the monoclinic P2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 2.17 Å. The Mg(1)-O(3) bond length is 2.08 Å. The Mg(1)-O(4) bond length is 2.06 Å. The Mg(1)-O(5) bond length is 2.05 Å. The Mg(1)-O(6) bond length is 2.34 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(4) atoms. The V(1)-O(6) bond length is 1.67 Å. There is one shorter (1.78 Å) and one longer (2.07 Å) V(1)-O(2) bond length. There is one shorter (1.82 Å) and one longer (1.98 Å) V(1)-O(4) bond length. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The V(2)-O(5) bond length is 1.70 Å. The V(2)-O(6) bond length is 2.35 Å. There is one shorter (1.80 Å) and one longer (2.00 Å) V(2)-O(1) bond length. There is one shorter (1.79 Å) and one longer (2.04 Å) V(2)-O(3) bond length. There are six 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 T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mg(1), one V(1), and one V(2) atom.