NbCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(1), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Co(1), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1), one Co(2), and one Co(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(1), and one Co(2) atom.
NbCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Nb(1)-O(1) bond length is 1.90 Å. The Nb(1)-O(2) bond length is 2.15 Å. The Nb(1)-O(5) bond length is 1.96 Å. The Nb(1)-O(6) bond length is 2.10 Å. The Nb(1)-O(7) bond length is 2.20 Å. The Nb(1)-O(8) bond length is 1.93 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Co(1)-O(1) bond length is 1.95 Å. The Co(1)-O(2) bond length is 1.90 Å. The Co(1)-O(3) bond length is 1.89 Å. The Co(1)-O(4) bond length is 1.91 Å. The Co(1)-O(6) bond length is 1.90 Å. The Co(1)-O(8) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Co(2)-O(2) bond length is 1.86 Å. The Co(2)-O(3) bond length is 1.89 Å. The Co(2)-O(4) bond length is 1.91 Å. The Co(2)-O(5) bond length is 1.92 Å. The Co(2)-O(7) bond length is 1.87 Å. The Co(2)-O(8) bond length is 1.94 Å. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Co(3)-O(1) bond length is 1.96 Å. The Co(3)-O(3) bond length is 1.86 Å. The Co(3)-O(4) bond length is 1.85 Å. The Co(3)-O(5) bond length is 1.95 Å. The Co(3)-O(6) bond length is 1.87 Å. The Co(3)-O(7) bond length is 1.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(1), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Co(1), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1), one Co(2), and one Co(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Co(1), and one Co(2) atom.