MgV4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form MgO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. 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(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one V(1), one V(2), and one V(4) atom to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom.
MgV4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form MgO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Mg(1)-O(1) bond length is 2.02 Å. The Mg(1)-O(2) bond length is 2.03 Å. The Mg(1)-O(7) bond length is 1.99 Å. The Mg(1)-O(8) bond length is 2.00 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(1)-O(1) bond length is 2.05 Å. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(4) bond length is 2.09 Å. The V(1)-O(6) bond length is 2.00 Å. The V(1)-O(7) bond length is 2.05 Å. The V(1)-O(8) bond length is 2.11 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(2)-O(1) bond length is 2.07 Å. The V(2)-O(2) bond length is 2.02 Å. The V(2)-O(3) bond length is 1.96 Å. The V(2)-O(5) bond length is 1.86 Å. The V(2)-O(6) bond length is 1.94 Å. The V(2)-O(7) bond length is 2.07 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(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(3)-O(1) bond length is 2.06 Å. The V(3)-O(2) bond length is 2.05 Å. The V(3)-O(3) bond length is 1.97 Å. The V(3)-O(4) bond length is 1.82 Å. The V(3)-O(5) bond length is 2.02 Å. The V(3)-O(8) bond length is 2.01 Å. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The V(4)-O(2) bond length is 2.11 Å. The V(4)-O(4) bond length is 2.05 Å. The V(4)-O(5) bond length is 2.08 Å. The V(4)-O(6) bond length is 2.00 Å. The V(4)-O(7) bond length is 2.04 Å. The V(4)-O(8) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one V(1), one V(2), and one V(4) atom to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom.