MgNb4VO12 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. In the fourth Nb site, Nb(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 distorted NbO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-58°. V(1) 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  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(2), and one Nb(3) atom.
MgNb4VO12 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Mg(1)-O(10) bond length is 2.07 Å. The Mg(1)-O(12) bond length is 2.07 Å. The Mg(1)-O(2) bond length is 2.07 Å. The Mg(1)-O(3) bond length is 2.15 Å. The Mg(1)-O(5) bond length is 2.14 Å. The Mg(1)-O(6) bond length is 2.16 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. The Nb(1)-O(10) bond length is 2.23 Å. The Nb(1)-O(11) bond length is 1.90 Å. The Nb(1)-O(2) bond length is 2.22 Å. The Nb(1)-O(3) bond length is 1.88 Å. The Nb(1)-O(5) bond length is 1.89 Å. The Nb(1)-O(8) bond length is 2.20 Å. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. The Nb(2)-O(1) bond length is 1.90 Å. The Nb(2)-O(12) bond length is 2.21 Å. The Nb(2)-O(4) bond length is 2.21 Å. The Nb(2)-O(6) bond length is 1.89 Å. The Nb(2)-O(7) bond length is 2.21 Å. The Nb(2)-O(9) bond length is 1.90 Å. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. The Nb(3)-O(1) bond length is 2.18 Å. The Nb(3)-O(11) bond length is 2.18 Å. The Nb(3)-O(12) bond length is 1.91 Å. The Nb(3)-O(2) bond length is 1.91 Å. The Nb(3)-O(4) bond length is 1.91 Å. The Nb(3)-O(9) bond length is 2.17 Å. In the fourth Nb site, Nb(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 distorted NbO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-58°. The Nb(4)-O(10) bond length is 1.91 Å. The Nb(4)-O(3) bond length is 2.18 Å. The Nb(4)-O(5) bond length is 2.15 Å. The Nb(4)-O(6) bond length is 2.17 Å. The Nb(4)-O(7) bond length is 1.92 Å. The Nb(4)-O(8) bond length is 1.92 Å. V(1) 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  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The V(1)-O(1) bond length is 2.13 Å. The V(1)-O(11) bond length is 2.13 Å. The V(1)-O(4) bond length is 2.13 Å. The V(1)-O(7) bond length is 2.14 Å. The V(1)-O(8) bond length is 2.14 Å. The V(1)-O(9) bond length is 2.13 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(2), and one Nb(3) atom.