MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one V(2), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Mg(1), one V(2), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one V(1), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom.
MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Mg(1)-O(10) bond length is 2.13 Å. The Mg(1)-O(2) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.02 Å. The Mg(1)-O(8) bond length is 2.15 Å. The Mg(1)-O(9) bond length is 2.05 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. The V(1)-O(10) bond length is 2.22 Å. The V(1)-O(11) bond length is 1.85 Å. The V(1)-O(2) bond length is 1.99 Å. The V(1)-O(3) bond length is 1.68 Å. The V(1)-O(5) bond length is 1.74 Å. The V(1)-O(8) bond length is 2.32 Å. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The V(2)-O(1) bond length is 1.89 Å. The V(2)-O(12) bond length is 2.09 Å. The V(2)-O(4) bond length is 2.04 Å. The V(2)-O(6) bond length is 1.78 Å. The V(2)-O(7) bond length is 2.02 Å. The V(2)-O(9) bond length is 2.00 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. The V(3)-O(1) bond length is 2.38 Å. The V(3)-O(11) bond length is 2.09 Å. The V(3)-O(12) bond length is 1.66 Å. The V(3)-O(2) bond length is 1.80 Å. The V(3)-O(4) bond length is 1.85 Å. The V(3)-O(9) bond length is 2.06 Å. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. The V(4)-O(10) bond length is 1.72 Å. The V(4)-O(3) bond length is 2.06 Å. The V(4)-O(5) bond length is 2.10 Å. The V(4)-O(6) bond length is 2.03 Å. The V(4)-O(7) bond length is 2.00 Å. The V(4)-O(8) bond length is 1.96 Å. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. The V(5)-O(1) bond length is 1.87 Å. The V(5)-O(11) bond length is 1.96 Å. The V(5)-O(4) bond length is 2.07 Å. The V(5)-O(7) bond length is 1.89 Å. The V(5)-O(8) bond length is 1.95 Å. The V(5)-O(9) bond length is 2.08 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one V(2), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Mg(1), one V(2), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one V(1), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom.