NbCoO4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Co(1) atom.
NbCoO4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Nb(1)-O(2) bond length is 2.23 Å. The Nb(1)-O(3) bond length is 1.81 Å. There is one shorter (1.89 Å) and one longer (2.34 Å) Nb(1)-O(1) bond length. Both Nb(1)-O(4) bond lengths are 2.01 Å. Co(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 24°. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.93 Å. There is one shorter (1.93 Å) and two longer (1.96 Å) Co(1)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Co(1) atom.