MgV2NiO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(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 distorted MgO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two 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 VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. 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 distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. Ni(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 distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom.
MgV2NiO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(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 distorted MgO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Mg(1)-O(1) bond length is 2.22 Å. The Mg(1)-O(2) bond length is 2.16 Å. The Mg(1)-O(3) bond length is 2.14 Å. The Mg(1)-O(4) bond length is 2.02 Å. The Mg(1)-O(5) bond length is 2.06 Å. The Mg(1)-O(6) bond length is 2.02 Å. There are two 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 VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The V(1)-O(1) bond length is 2.14 Å. The V(1)-O(2) bond length is 2.02 Å. The V(1)-O(3) bond length is 2.02 Å. The V(1)-O(4) bond length is 1.96 Å. The V(1)-O(5) bond length is 1.83 Å. The V(1)-O(6) bond length is 1.93 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 distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The V(2)-O(1) bond length is 1.81 Å. The V(2)-O(2) bond length is 1.94 Å. The V(2)-O(3) bond length is 1.94 Å. The V(2)-O(4) bond length is 2.04 Å. The V(2)-O(5) bond length is 2.14 Å. The V(2)-O(6) bond length is 2.05 Å. Ni(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 distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Ni(1)-O(1) bond length is 2.09 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(3) bond length is 2.05 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.16 Å. The Ni(1)-O(6) bond length is 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom.