MgV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 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 three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 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 rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one V(3) atom.
MgV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 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 2.01 Å. The Mg(1)-O(2) bond length is 2.05 Å. The Mg(1)-O(3) bond length is 2.06 Å. The Mg(1)-O(4) bond length is 2.14 Å. The Mg(1)-O(5) bond length is 2.17 Å. The Mg(1)-O(6) bond length is 2.50 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. The V(1)-O(1) bond length is 1.90 Å. The V(1)-O(2) bond length is 2.04 Å. The V(1)-O(3) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.96 Å. The V(1)-O(5) bond length is 1.89 Å. The V(1)-O(6) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. The V(2)-O(1) bond length is 2.10 Å. The V(2)-O(2) bond length is 2.07 Å. The V(2)-O(3) bond length is 2.15 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 2.10 Å. The V(2)-O(6) bond length is 2.01 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. The V(3)-O(1) bond length is 2.09 Å. The V(3)-O(2) bond length is 2.12 Å. The V(3)-O(3) bond length is 2.04 Å. The V(3)-O(4) bond length is 2.09 Å. The V(3)-O(5) bond length is 2.01 Å. The V(3)-O(6) bond length is 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 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 rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one V(3) atom.